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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:40 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029938

Secondary Accession Numbers

HMDB29938

Metabolite Identification

Common Name

Acaciabiuronic acid

Description

Acaciabiuronic acid is found in cereals and cereal products. Probably the commonest aldobiouronic acid present as a structural unit in plant gums. It is isolated from partial acid hydrolysates from the following plants; black wattle (Acacia mollissima), Acacia senegal, Acacia pycnantha, Acacia karroo, Acacia cyanophylla, egg plum (Prunus domestica), almond (Prunus amygdalus), peach (Prunus persica), Anogeissus lattifolia (gum ghatti), Vigilia oroboides, Afraegle paniculata, Ferula and Chorisia species Also isolated from hydrolysates of maritime pine (Pinus pinaster) hemicellulose and wheat stra

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029938
     RDKit          3D
Acaciabiuronic acid
 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.7060    0.1877   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    0.5664    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    1.1699    1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    0.3647   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8348    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.4906    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.4007   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.1560    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.4355    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.4573    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.1216    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.0402    2.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -0.8350    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -0.6534    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -0.3692   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.3711   -1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.9236   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    0.9127   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.8962   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -1.7961    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.2060   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.1542   -2.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -1.0719   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -1.3662   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    2.0596    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.9675   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.5798    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.9640   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    2.7348    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    2.2140    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    0.6648    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -1.8596    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.9390    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -1.3943   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -1.1660   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.4395   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    1.6964   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    0.1253   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.0815   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -1.7369    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -2.1849   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -0.3554   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.7411    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.0058   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  9  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv0541 05061304552D          

 24 25  0  0  0  0            999 V2000
   -7.3550   -3.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -2.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -3.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    2.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    2.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260   -1.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695   -2.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405    0.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    0.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029938

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)

> <INCHI_KEY>
YOOPHLDCWPOWDX-UHFFFAOYSA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0433696556111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-4.383100325666667

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.256851484988408

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1308626610130768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678463250269112

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029938
     RDKit          3D
Acaciabiuronic acid
 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.7060    0.1877   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    0.5664    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    1.1699    1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    0.3647   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8348    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.4906    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.4007   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.1560    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.4355    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.4573    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.1216    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.0402    2.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -0.8350    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -0.6534    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -0.3692   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.3711   -1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.9236   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    0.9127   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.8962   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -1.7961    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.2060   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.1542   -2.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -1.0719   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -1.3662   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    2.0596    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.9675   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.5798    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.9640   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    2.7348    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    2.2140    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    0.6648    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -1.8596    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.9390    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -1.3943   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -1.1660   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.4395   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    1.6964   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    0.1253   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.0815   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -1.7369    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -2.1849   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -0.3554   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.7411    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.0058   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  9  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0     -13.729  -6.173   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.396  -5.403   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.062  -6.173   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.061   5.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.061   3.837   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.727   3.067   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.394   3.837   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -8.395   3.067   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.395   1.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.728   0.757   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.728  -0.783   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -11.062  -1.553   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.062  -3.093   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.396  -3.863   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.729  -3.093   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -15.063  -3.863   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -15.063  -0.783   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.729  -1.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.396  -0.783   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.396   0.757   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.061  -0.783   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.061   0.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.727   1.527   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.394   0.757   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    8                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   15   17   19                                                  
CONECT   19   12   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    9   21   23                                                  
CONECT   23    6   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0029938
HETATM    1  O1  UNL     1      -5.706   0.188  -0.039  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.681   0.566   0.557  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.780   1.170   1.787  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.361   0.365  -0.063  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.390   0.835   0.725  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.088   0.491   0.462  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.595   1.401  -0.433  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.447   2.156   0.018  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.742   1.435   0.272  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.600   0.457   1.203  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.831  -0.122   1.492  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.624  -1.040   2.519  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.429  -0.835   0.332  1.00  0.00           C  
HETATM   14  O7  UNL     1       4.830  -0.653   0.412  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.974  -0.369  -1.002  1.00  0.00           C  
HETATM   16  O8  UNL     1       4.070  -0.371  -1.894  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.253   0.924  -1.056  1.00  0.00           C  
HETATM   18  O9  UNL     1       1.205   0.913  -1.979  1.00  0.00           O  
HETATM   19  C10 UNL     1      -0.892  -0.896  -0.053  1.00  0.00           C  
HETATM   20  O10 UNL     1      -1.190  -1.796   0.979  1.00  0.00           O  
HETATM   21  C11 UNL     1      -1.894  -1.206  -1.170  1.00  0.00           C  
HETATM   22  O11 UNL     1      -1.768  -0.154  -2.096  1.00  0.00           O  
HETATM   23  C12 UNL     1      -3.242  -1.072  -0.491  1.00  0.00           C  
HETATM   24  O12 UNL     1      -4.271  -1.366  -1.376  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.429   2.060   2.051  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.370   0.968  -1.020  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.549   0.580   1.419  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.595   2.964  -0.775  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.178   2.735   0.945  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.485   2.214   0.636  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.516   0.665   1.919  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.169  -1.860   2.210  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.285  -1.939   0.442  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.237  -1.394  -0.095  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.295  -1.166  -1.429  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.630   0.439  -1.759  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.970   1.696  -1.467  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.354   0.125  -2.564  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.101  -1.081  -0.480  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.515  -1.737   1.716  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.715  -2.185  -1.608  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.236  -0.355  -2.937  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.269  -1.741   0.382  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.880  -2.006  -0.936  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   23   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8
CONECT    8    9   28   29
CONECT    9   10   17   30
CONECT   10   11
CONECT   11   12   13   31
CONECT   12   32
CONECT   13   14   15   33
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   37
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   43
CONECT   24   44
END

HMDB0029938
     RDKit          3D
Acaciabiuronic acid
 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.7060    0.1877   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    0.5664    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    1.1699    1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    0.3647   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8348    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.4906    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.4007   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.1560    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.4355    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.4573    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.1216    1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.0402    2.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -0.8350    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -0.6534    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -0.3692   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.3711   -1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.9236   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    0.9127   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.8962   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -1.7961    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.2060   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -0.1542   -2.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -1.0719   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714   -1.3662   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    2.0596    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.9675   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.5798    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    2.9640   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    2.7348    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    2.2140    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    0.6648    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -1.8596    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.9390    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -1.3943   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -1.1660   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295    0.4395   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    1.6964   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    0.1253   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.0815   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -1.7369    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -2.1849   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -0.3554   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.7411    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.0058   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 17  9  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acaciabiuronate	Generator
6-O-b-D-Glucopyranuronosyl-D-galactose, 9ci, 8ci	HMDB
Paullone analog 3	HMDB
3,4,5-Trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₂H₂₀O₁₂

Average Molecular Weight

356.28

Monoisotopic Molecular Weight

356.095476104

IUPAC Name

3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

CAS Registry Number

7264-19-9

SMILES

OC1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)

InChI Key

YOOPHLDCWPOWDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Hydroxy acid
Oxane
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0029938)

Source

Endogenous

Endogenous (HMDB: HMDB0029938)

Plant

Plant (HMDB: HMDB0029938)
Poaceae (HMDB: HMDB0029938)

Exogenous

Food

Food (HMDB: HMDB0029938)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Nut

Nuts (FooDB: FOOD00869)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	118 - 119 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	250 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.4	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.2 m³·mol⁻¹	ChemAxon
Polarizability	32.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.349	31661259
DarkChem	[M-H]-	175.369	31661259
DeepCCS	[M+H]+	172.751	30932474
DeepCCS	[M-H]-	170.393	30932474
DeepCCS	[M-2H]-	203.95	30932474
DeepCCS	[M+Na]+	179.316	30932474
AllCCS	[M+H]+	180.4	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	183.0	32859911
AllCCS	[M+Na]+	183.8	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	175.2	32859911
AllCCS	[M+HCOO]-	174.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acaciabiuronic acid	OC1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O	4523.1	Standard polar	33892256
Acaciabiuronic acid	OC1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O	3508.7	Standard non polar	33892256
Acaciabiuronic acid	OC1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O	3001.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acaciabiuronic acid,1TMS,isomer #1	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O	3147.6	Semi standard non polar	33892256
Acaciabiuronic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O	3149.8	Semi standard non polar	33892256
Acaciabiuronic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C1O	3152.1	Semi standard non polar	33892256
Acaciabiuronic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O)C1O	3160.3	Semi standard non polar	33892256
Acaciabiuronic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O	3113.2	Semi standard non polar	33892256
Acaciabiuronic acid,1TMS,isomer #6	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O)C2O)OC(O)C(O)C1O	3154.4	Semi standard non polar	33892256
Acaciabiuronic acid,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C1O	3153.0	Semi standard non polar	33892256
Acaciabiuronic acid,1TMS,isomer #8	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	3172.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	3087.3	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #10	C[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3093.9	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #11	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)OC(O)C(O)C1O	3119.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #12	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3107.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #13	C[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3113.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #14	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3125.3	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #15	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3095.3	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #16	C[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C1O	3078.8	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #17	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)OC(O)C(O)C1O	3099.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3086.4	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #19	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3126.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #2	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3096.0	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #20	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C(O)C1O	3104.9	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #21	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)OC(O)C(O)C1O	3125.7	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3105.6	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3095.9	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3077.7	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3097.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #26	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	3112.1	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #27	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O)C2O)OC(O)C(O)C1O[Si](C)(C)C	3123.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #28	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3115.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #3	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3080.1	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #4	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3103.4	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #5	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3113.9	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #6	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3082.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #7	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3124.1	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3107.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3118.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3100.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #10	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3082.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #11	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3120.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #12	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3106.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #13	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3103.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #14	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3089.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #15	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3101.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #16	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3128.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #17	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3090.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #18	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3125.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #19	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3098.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3059.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #20	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3115.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #21	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3111.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3101.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3078.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3120.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3122.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3089.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #27	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3117.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #28	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3120.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #29	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3127.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3093.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #30	C[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3114.8	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #31	C[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3130.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #32	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3101.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #33	C[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3099.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #34	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(O)C(O)C1O	3123.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #35	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC(O)C(O)C1O	3124.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #36	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3140.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #37	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3127.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #38	C[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3109.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #39	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C(O)C1O	3130.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3102.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3107.8	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3059.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #42	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3103.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #43	C[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C1O	3100.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3047.8	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #45	C[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C1O	3109.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #46	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3081.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3109.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #48	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3134.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #49	C[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C(O)C1O	3123.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3070.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #50	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C(O)C1O	3137.8	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3090.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3123.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3068.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3086.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3099.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #56	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3132.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3096.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #7	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3098.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #8	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3093.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TMS,isomer #9	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3122.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2967.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2995.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2946.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2983.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2964.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2999.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2945.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #16	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3072.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #17	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3039.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #18	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3006.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #19	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3043.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2965.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #20	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3037.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #21	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3007.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #22	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3043.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #23	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3016.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #24	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3045.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #25	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3046.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #26	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3055.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #27	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3016.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #28	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3061.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #29	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3005.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2995.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #30	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3020.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #31	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3025.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #32	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3011.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #33	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3041.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #34	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3041.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #35	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3081.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2947.5	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2970.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #38	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3000.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #39	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2939.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2945.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2984.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2978.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #42	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2922.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3025.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2963.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #45	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3052.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #46	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3080.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #47	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3039.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #48	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3008.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #49	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3042.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2983.5	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #50	C[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3015.5	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #51	C[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3071.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #52	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3059.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #53	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(O)C(O)C1O[Si](C)(C)C	3061.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #54	C[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3072.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #55	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C(O)C1O	3103.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2961.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #57	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3056.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #58	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3018.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #59	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2943.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2945.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #60	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C(O)C1O[Si](C)(C)C	3079.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #61	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2985.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #62	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2907.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #63	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2935.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #64	C[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C1O	3047.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #65	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2948.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #66	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2960.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #67	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2985.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #68	C[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C(O)C1O	3068.5	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #69	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3000.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2943.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #70	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2979.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2922.5	Semi standard non polar	33892256
Acaciabiuronic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2932.4	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2906.8	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2899.0	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2904.4	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2843.8	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2898.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2868.3	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2918.8	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2857.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2904.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2958.0	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2886.7	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2915.2	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2968.6	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #21	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2965.7	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #22	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2947.7	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #23	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2977.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #24	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2940.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #25	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2937.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #26	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2947.4	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #27	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2953.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #28	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2950.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #29	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2961.5	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2855.0	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #30	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2963.0	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #31	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2927.3	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #32	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2930.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #33	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2943.5	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #34	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2932.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #35	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2959.7	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2932.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2951.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #38	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2892.7	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #39	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2960.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2905.6	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2891.3	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2980.3	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #42	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2959.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2890.7	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2959.0	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #45	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3002.6	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #46	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2976.5	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #47	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2981.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #48	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2968.5	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #49	C[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2984.7	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2917.4	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #50	C[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C(O)C1O[Si](C)(C)C	2985.4	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2904.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2904.2	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #53	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2962.1	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2908.9	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2874.4	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2940.6	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2850.8	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2908.2	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2913.6	Semi standard non polar	33892256
Acaciabiuronic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2962.8	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2898.5	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2933.5	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2844.0	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2912.3	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2851.8	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2913.1	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2936.7	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #16	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2918.2	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #17	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2916.2	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #18	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2932.3	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #19	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2932.8	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2849.5	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #20	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2938.4	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #21	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2909.5	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2948.2	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2877.5	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2945.2	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2944.8	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2938.5	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #27	C[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2947.4	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2875.7	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2891.1	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2858.1	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2915.5	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2861.1	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2845.8	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2919.8	Semi standard non polar	33892256
Acaciabiuronic acid,6TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2850.2	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2865.6	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2920.0	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2868.4	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2918.8	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2909.1	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2913.2	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #7	C[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2938.1	Semi standard non polar	33892256
Acaciabiuronic acid,7TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2930.5	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O	3387.1	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O	3393.0	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C1O	3402.5	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O)C1O	3395.8	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O	3376.7	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O)C2O)OC(O)C(O)C1O	3392.4	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C1O	3409.7	Semi standard non polar	33892256
Acaciabiuronic acid,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O	3417.0	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	3522.4	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3539.7	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC(O)C(O)C1O	3548.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3552.1	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3553.1	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3564.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3545.8	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3547.5	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(O)C(O)C1O	3533.8	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3535.8	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3556.4	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3542.1	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(C(=O)O)C(O)C1O	3544.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(O)C(O)C1O	3549.4	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3548.0	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3532.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3528.3	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3529.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3541.7	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O)C2O)OC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3548.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3537.8	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3539.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3543.8	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3552.0	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3531.9	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3554.2	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3540.8	Semi standard non polar	33892256
Acaciabiuronic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3553.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3633.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3652.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3653.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3660.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3666.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3677.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3658.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3655.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3649.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3651.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3655.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3637.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3652.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3663.8	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3642.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3641.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3639.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3696.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3666.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3658.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3654.2	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3651.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3636.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3651.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3649.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3653.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3661.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(O)C(O)C1O	3653.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC(O)C(O)C1O	3656.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3704.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3676.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3677.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(O)C(O)C1O	3671.1	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3629.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3685.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3656.0	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3664.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(C(=O)O)C1O	3666.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3672.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C1O	3660.5	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3636.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3639.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3646.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(C(=O)O)C(O)C1O	3651.9	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3648.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O)C1O	3649.8	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3635.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3636.6	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3641.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3628.8	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3633.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3661.7	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3631.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3645.3	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3640.4	Semi standard non polar	33892256
Acaciabiuronic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3657.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3759.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3756.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3782.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3764.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3774.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3791.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3768.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3797.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3804.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3815.5	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3790.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3737.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3797.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3813.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3783.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3803.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3779.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3796.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3812.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3822.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3800.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3823.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3742.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3799.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3815.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3793.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3771.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3788.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1OC(COC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3786.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3793.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3768.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3823.0	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3799.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3767.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3765.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3831.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3810.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3811.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3784.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3856.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3822.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3803.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3822.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3802.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3753.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3821.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3798.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3798.5	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3801.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3828.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(O)C(O)C1O	3810.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3809.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3813.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #58	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3834.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3818.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3769.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OC1C(COC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3812.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3792.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3809.8	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3788.1	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #64	CC(C)(C)[Si](C)(C)OC1C(O)C(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C1O	3818.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #65	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3779.6	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #66	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3790.9	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #67	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3759.7	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #68	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(O)C1O	3791.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #69	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3754.2	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3773.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #70	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3757.3	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3804.4	Semi standard non polar	33892256
Acaciabiuronic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3782.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acaciabiuronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ks-1295000000-31bb1d2bcd5577469fe5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acaciabiuronic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0059-3531439000-c25899b8c5d7dbbc4bf9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acaciabiuronic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 10V, Positive-QTOF	splash10-052r-0319000000-b095826751d6e0e5ccdb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 20V, Positive-QTOF	splash10-03e9-0903000000-0dabf202dd32d11f8b74	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 40V, Positive-QTOF	splash10-03fr-5950000000-2cd84155ea049d3b46eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 10V, Positive-QTOF	splash10-052r-0319000000-b095826751d6e0e5ccdb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 20V, Positive-QTOF	splash10-03e9-0903000000-0dabf202dd32d11f8b74	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 40V, Positive-QTOF	splash10-03fr-5950000000-2cd84155ea049d3b46eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 10V, Negative-QTOF	splash10-0a4i-1639000000-79b883ba99a189c79afd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 20V, Negative-QTOF	splash10-002o-3923000000-bae880e71f1e257cc927	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 40V, Negative-QTOF	splash10-052f-9620000000-a9b0683e5d25d4f21832	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 10V, Negative-QTOF	splash10-0a4i-1639000000-79b883ba99a189c79afd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 20V, Negative-QTOF	splash10-002o-3923000000-bae880e71f1e257cc927	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 40V, Negative-QTOF	splash10-052f-9620000000-a9b0683e5d25d4f21832	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 10V, Negative-QTOF	splash10-0a4r-3059000000-f09a622ce1ef731801e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 20V, Negative-QTOF	splash10-0cdl-7493000000-c2f6dc67df4efe2ba23a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 40V, Negative-QTOF	splash10-052f-9141000000-833d2a6c4bec2bec8d65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 10V, Positive-QTOF	splash10-059j-0309000000-e75d078d6f6b986110f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 20V, Positive-QTOF	splash10-000i-2693000000-33decbc3e1f2d9e9f33c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acaciabiuronic acid 40V, Positive-QTOF	splash10-06ts-9560000000-a56d0c9e8d1d896df401	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001208

KNApSAcK ID

C00054605

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14160009

PDB ID

Not Available

ChEBI ID

167945

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1812361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

D-Glucose → Acaciabiuronic acid	details

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for Acaciabiuronic acid (HMDB0029938)

MOL for HMDB0029938 (Acaciabiuronic acid)

3D MOL for HMDB0029938 (Acaciabiuronic acid)

3D SDF for HMDB0029938 (Acaciabiuronic acid)

3D-SDF for HMDB0029938 (Acaciabiuronic acid)

PDB for HMDB0029938 (Acaciabiuronic acid)

3D PDB for HMDB0029938 (Acaciabiuronic acid)

SMILES for HMDB0029938 (Acaciabiuronic acid)

INCHI for HMDB0029938 (Acaciabiuronic acid)

Structure for HMDB0029938 (Acaciabiuronic acid)

3D Structure for HMDB0029938 (Acaciabiuronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions