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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:51:07 UTC

Update Date

2021-09-26 23:07:33 UTC

HMDB ID

HMDB0253945

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lactobionic acid

Description

Maltobionic acid, also known as maltobionate, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Maltobionic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lactobionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lactobionic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253945
     RDKit          3D
Lactobionic acid
 46 46  0  0  0  0  0  0  0  0999 V2000
    2.9223    1.6525   -3.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.6178   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    2.7212   -2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    0.3565   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -0.6236   -2.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.7248   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.6786    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.4525   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.0703    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -0.1873    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.0337   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    0.7725   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.7637   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.6151   -1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.9057    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    0.1478    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.4592    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.0956    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.6340    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.6839    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.2315    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -1.7086   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.4073    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -2.9784    1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    3.5556   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.1317   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.9172   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.2831   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    1.4711    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.0728   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.8633   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.2577   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    2.7827   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    1.5628   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269    0.6235   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.9627    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.0010    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    1.3435    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.4228    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.9615    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -2.2320    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -0.5551    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -2.5915   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.0065    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -3.1876    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.1644    2.8638 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 19 10  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv0541 02241214552D          

 24 24  0  0  0  0            999 V2000
    2.5171   -1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253945

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)

> <INCHI_KEY>
JYTUSYBCFIZPBE-UHFFFAOYSA-N

> <FORMULA>
C12H22O12

> <MOLECULAR_WEIGHT>
358.2959

> <EXACT_MASS>
358.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09756098675651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-5.180579956333334

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52479610734792

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
70.68430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253945
     RDKit          3D
Lactobionic acid
 46 46  0  0  0  0  0  0  0  0999 V2000
    2.9223    1.6525   -3.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.6178   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    2.7212   -2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    0.3565   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -0.6236   -2.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.7248   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.6786    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.4525   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.0703    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -0.1873    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.0337   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    0.7725   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.7637   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.6151   -1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.9057    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    0.1478    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.4592    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.0956    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.6340    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.6839    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.2315    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -1.7086   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.4073    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -2.9784    1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    3.5556   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.1317   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.9172   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.2831   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    1.4711    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.0728   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.8633   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.2577   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    2.7827   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    1.5628   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269    0.6235   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.9627    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.0010    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    1.3435    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.4228    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.9615    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -2.2320    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -0.5551    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -2.5915   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.0065    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -3.1876    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.1644    2.8638 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 19 10  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.699  -3.312   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.467  -4.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.080  -3.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.001  -4.391   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.386  -3.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.539  -2.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.693  -1.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.539   0.230   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.693   1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.693   2.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.925   3.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.771   5.161   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.003   5.931   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.850  -0.693   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.080   0.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.312   1.462   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.699   0.847   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.080  -1.926   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.618  -4.699   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.386   5.931   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.155  -5.931   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.312   3.466   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.080  -2.389   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.693   3.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    3    7                                                       
CONECT   19    5                                                            
CONECT   20   12                                                            
CONECT   21    4                                                            
CONECT   22   11                                                            
CONECT   23    6                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0253945
HETATM    1  O1  UNL     1       2.922   1.653  -3.960  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.228   1.618  -2.748  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.725   2.721  -2.116  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.064   0.357  -1.917  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.548  -0.624  -2.763  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.067   0.725  -0.859  1.00  0.00           C  
HETATM    7  O4  UNL     1       2.601   1.679   0.010  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.439  -0.452  -0.137  1.00  0.00           C  
HETATM    9  O5  UNL     1       0.453   0.070   0.622  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.845  -0.187   0.362  1.00  0.00           C  
HETATM   11  O6  UNL     1      -1.392   1.034  -0.083  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.735   0.773  -0.378  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.156   1.764  -1.432  1.00  0.00           C  
HETATM   14  O7  UNL     1      -4.477   1.615  -1.818  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.508   0.906   0.896  1.00  0.00           C  
HETATM   16  O8  UNL     1      -4.685   0.148   0.880  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.595   0.459   2.042  1.00  0.00           C  
HETATM   18  O9  UNL     1      -3.419  -0.096   3.007  1.00  0.00           O  
HETATM   19  C10 UNL     1      -1.677  -0.634   1.522  1.00  0.00           C  
HETATM   20  O10 UNL     1      -2.553  -1.684   1.173  1.00  0.00           O  
HETATM   21  C11 UNL     1       2.499  -1.231   0.503  1.00  0.00           C  
HETATM   22  O11 UNL     1       3.376  -1.709  -0.466  1.00  0.00           O  
HETATM   23  C12 UNL     1       2.062  -2.407   1.327  1.00  0.00           C  
HETATM   24  O12 UNL     1       3.198  -2.978   1.912  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.217   3.556  -1.888  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.066   0.132  -1.555  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.221  -0.917  -3.412  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.254   1.283  -1.411  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.546   1.471   0.236  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.969  -1.073  -0.933  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.008  -0.863  -0.527  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.775  -0.258  -0.792  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.924   2.783  -1.105  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.522   1.563  -2.332  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.627   0.623  -1.931  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.813   1.963   1.027  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.008  -0.001   1.808  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.043   1.343   2.393  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.833  -0.423   3.743  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.078  -0.962   2.395  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.801  -2.232   1.941  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.122  -0.555   1.153  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.785  -2.592  -0.202  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.470  -2.007   2.181  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.561  -3.188   0.765  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.080  -3.164   2.864  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    6   26
CONECT    5   27
CONECT    6    7    8   28
CONECT    7   29
CONECT    8    9   21   30
CONECT    9   10
CONECT   10   11   19   31
CONECT   11   12
CONECT   12   13   15   32
CONECT   13   14   33   34
CONECT   14   35
CONECT   15   16   17   36
CONECT   16   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   40
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   44   45
CONECT   24   46
END

HMDB0253945
     RDKit          3D
Lactobionic acid
 46 46  0  0  0  0  0  0  0  0999 V2000
    2.9223    1.6525   -3.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.6178   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    2.7212   -2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    0.3565   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -0.6236   -2.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.7248   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.6786    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.4525   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.0703    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -0.1873    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.0337   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350    0.7725   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.7637   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.6151   -1.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.9057    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    0.1478    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    0.4592    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.0956    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.6340    1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.6839    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -1.2315    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -1.7086   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.4073    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -2.9784    1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    3.5556   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.1317   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.9172   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.2831   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    1.4711    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.0728   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.8633   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.2577   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    2.7827   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    1.5628   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269    0.6235   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.9627    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.0010    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    1.3435    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.4228    3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.9615    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -2.2320    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -0.5551    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -2.5915   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.0065    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -3.1876    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.1644    2.8638 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 19 10  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Maltobionate	Generator

Chemical Formula

C₁₂H₂₂O₁₂

Average Molecular Weight

358.2959

Monoisotopic Molecular Weight

358.111126168

IUPAC Name

2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

Traditional Name

2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)

InChI Key

JYTUSYBCFIZPBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty acid
Hydroxy acid
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.8	ALOGPS
logP	-5.2	ChemAxon
logS	-0.24	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.68 m³·mol⁻¹	ChemAxon
Polarizability	32.1 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	178.424	30932474
DeepCCS	[M-H]-	176.066	30932474
DeepCCS	[M-2H]-	208.952	30932474
DeepCCS	[M+Na]+	184.517	30932474
AllCCS	[M+H]+	177.8	32859911
AllCCS	[M+H-H2O]+	175.1	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.6	32859911
AllCCS	[M+HCOO]-	175.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lactobionic acid	OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O	4474.7	Standard polar	33892256
Lactobionic acid	OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O	3278.4	Standard non polar	33892256
Lactobionic acid	OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O	2939.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lactobionic acid,3TMS,isomer #44	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	3122.9	Semi standard non polar	33892256
Lactobionic acid,3TMS,isomer #44	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2844.7	Standard non polar	33892256
Lactobionic acid,3TMS,isomer #44	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	4522.0	Standard polar	33892256
Lactobionic acid,4TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2965.8	Semi standard non polar	33892256
Lactobionic acid,4TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2913.7	Standard non polar	33892256
Lactobionic acid,4TMS,isomer #16	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	4199.3	Standard polar	33892256
Lactobionic acid,4TMS,isomer #59	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2946.2	Semi standard non polar	33892256
Lactobionic acid,4TMS,isomer #59	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2902.7	Standard non polar	33892256
Lactobionic acid,4TMS,isomer #59	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4155.7	Standard polar	33892256
Lactobionic acid,4TMS,isomer #82	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2972.7	Semi standard non polar	33892256
Lactobionic acid,4TMS,isomer #82	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2861.8	Standard non polar	33892256
Lactobionic acid,4TMS,isomer #82	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	4066.9	Standard polar	33892256
Lactobionic acid,4TMS,isomer #88	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2989.2	Semi standard non polar	33892256
Lactobionic acid,4TMS,isomer #88	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2921.1	Standard non polar	33892256
Lactobionic acid,4TMS,isomer #88	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	4161.3	Standard polar	33892256
Lactobionic acid,4TMS,isomer #89	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2895.4	Semi standard non polar	33892256
Lactobionic acid,4TMS,isomer #89	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2919.9	Standard non polar	33892256
Lactobionic acid,4TMS,isomer #89	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	4147.5	Standard polar	33892256
Lactobionic acid,5TMS,isomer #101	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2873.5	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #101	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2922.0	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #101	C[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	3843.6	Standard polar	33892256
Lactobionic acid,5TMS,isomer #102	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2826.0	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #102	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2923.4	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #102	C[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3826.0	Standard polar	33892256
Lactobionic acid,5TMS,isomer #105	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2810.6	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #105	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2975.6	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #105	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3925.6	Standard polar	33892256
Lactobionic acid,5TMS,isomer #26	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2850.9	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #26	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	2908.4	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #26	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O	3861.0	Standard polar	33892256
Lactobionic acid,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2844.0	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2950.8	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3929.9	Standard polar	33892256
Lactobionic acid,5TMS,isomer #32	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2862.4	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #32	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2973.6	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #32	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	3943.2	Standard polar	33892256
Lactobionic acid,5TMS,isomer #33	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2786.7	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #33	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2972.2	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #33	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	3929.7	Standard polar	33892256
Lactobionic acid,5TMS,isomer #72	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2866.9	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #72	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2964.2	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #72	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3910.1	Standard polar	33892256
Lactobionic acid,5TMS,isomer #78	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2855.8	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #78	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2902.6	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #78	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3816.3	Standard polar	33892256
Lactobionic acid,5TMS,isomer #79	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2867.0	Semi standard non polar	33892256
Lactobionic acid,5TMS,isomer #79	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2921.1	Standard non polar	33892256
Lactobionic acid,5TMS,isomer #79	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3853.5	Standard polar	33892256
Lactobionic acid,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2805.2	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3012.2	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3715.7	Standard polar	33892256
Lactobionic acid,6TMS,isomer #31	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2796.7	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #31	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	2971.6	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #31	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O	3650.9	Standard polar	33892256
Lactobionic acid,6TMS,isomer #32	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2744.8	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #32	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	2979.3	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #32	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C	3636.3	Standard polar	33892256
Lactobionic acid,6TMS,isomer #35	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2748.4	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #35	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3029.7	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #35	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3726.2	Standard polar	33892256
Lactobionic acid,6TMS,isomer #60	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2804.4	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #60	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2967.0	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #60	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3616.9	Standard polar	33892256
Lactobionic acid,6TMS,isomer #61	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2806.1	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #61	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2982.8	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #61	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3658.8	Standard polar	33892256
Lactobionic acid,6TMS,isomer #66	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2800.0	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #66	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2919.0	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #66	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3492.2	Standard polar	33892256
Lactobionic acid,6TMS,isomer #77	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2751.6	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #77	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2983.9	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #77	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)O[Si](C)(C)C	3636.6	Standard polar	33892256
Lactobionic acid,6TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2793.7	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2954.7	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3623.9	Standard polar	33892256
Lactobionic acid,6TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2798.9	Semi standard non polar	33892256
Lactobionic acid,6TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2971.2	Standard non polar	33892256
Lactobionic acid,6TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3666.7	Standard polar	33892256
Lactobionic acid,7TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2756.3	Semi standard non polar	33892256
Lactobionic acid,7TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3043.0	Standard non polar	33892256
Lactobionic acid,7TMS,isomer #21	C[Si](C)(C)OCC(O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3457.0	Standard polar	33892256
Lactobionic acid,7TMS,isomer #32	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2783.7	Semi standard non polar	33892256
Lactobionic acid,7TMS,isomer #32	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2995.4	Standard non polar	33892256
Lactobionic acid,7TMS,isomer #32	C[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3343.9	Standard polar	33892256
Lactobionic acid,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2799.9	Semi standard non polar	33892256
Lactobionic acid,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3021.2	Standard non polar	33892256
Lactobionic acid,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3443.1	Standard polar	33892256
Lactobionic acid,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2797.0	Semi standard non polar	33892256
Lactobionic acid,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3038.5	Standard non polar	33892256
Lactobionic acid,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3476.4	Standard polar	33892256
Lactobionic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3613.6	Semi standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3400.7	Standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	4481.8	Standard polar	33892256
Lactobionic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O	3619.9	Semi standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O	3459.8	Standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O	4514.6	Standard polar	33892256
Lactobionic acid,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3641.9	Semi standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3399.8	Standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	4468.3	Standard polar	33892256
Lactobionic acid,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3576.7	Semi standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3392.0	Standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4478.6	Standard polar	33892256
Lactobionic acid,3TBDMS,isomer #67	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3620.1	Semi standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #67	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3340.1	Standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #67	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4417.1	Standard polar	33892256
Lactobionic acid,3TBDMS,isomer #81	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3622.3	Semi standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #81	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3389.8	Standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #81	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	4467.7	Standard polar	33892256
Lactobionic acid,3TBDMS,isomer #82	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3614.9	Semi standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #82	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3413.4	Standard non polar	33892256
Lactobionic acid,3TBDMS,isomer #82	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	4454.8	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O	3693.3	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O	3665.8	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O	4336.3	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #100	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3728.9	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #100	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3558.4	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #100	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4245.2	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #117	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3773.2	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #117	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3497.1	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #117	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4161.9	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #123	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3750.1	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #123	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3537.1	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #123	CC(C)(C)[Si](C)(C)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)CO	4228.1	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #124	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3736.5	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #124	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3564.9	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #124	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)CO	4217.8	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #126	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3688.2	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #126	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	3624.1	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #126	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)CO	4298.7	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3738.6	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3621.9	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	4304.5	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3706.1	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3603.1	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	4291.4	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3694.1	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3617.7	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4310.0	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3764.3	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3544.4	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	4230.1	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[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)C(=O)O	3728.5	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[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)C(=O)O	3604.7	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[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)C(=O)O	4291.1	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3714.3	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	3636.9	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OCC(O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	4281.9	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)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)C(=O)O)C(O)C(O)C1O	3718.6	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)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)C(=O)O)C(O)C(O)C1O	3650.4	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #57	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)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)C(=O)O)C(O)C(O)C1O	4314.9	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3736.3	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3605.4	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4282.8	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3753.7	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3582.7	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4268.1	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3760.5	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3599.8	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4270.9	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3766.4	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3597.8	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4271.2	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #82	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3794.3	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #82	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	3542.7	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #82	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O	4221.4	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #88	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[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)C(=O)O	3758.8	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #88	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[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)C(=O)O	3610.3	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #88	CC(C)(C)[Si](C)(C)OC(CO)C(OC1OC(CO)C(O)C(O)C1O[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)C(=O)O	4284.0	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #89	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3751.1	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #89	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3640.1	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #89	CC(C)(C)[Si](C)(C)OC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	4271.6	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #93	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3687.3	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #93	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3593.6	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #93	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4289.1	Standard polar	33892256
Lactobionic acid,4TBDMS,isomer #99	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3724.9	Semi standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #99	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3535.9	Standard non polar	33892256
Lactobionic acid,4TBDMS,isomer #99	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4220.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9757000000-d7f750ada77eced712e8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactobionic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	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 - Lactobionic acid 10V, Positive-QTOF	splash10-056v-2917000000-4e933c5c7b6c25a401a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 20V, Positive-QTOF	splash10-004i-4911000000-f68f6001947e4202da7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 40V, Positive-QTOF	splash10-01tc-9700000000-b54195b14fc0d950c065	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 10V, Negative-QTOF	splash10-0pdi-8894000000-0439d1f5d23ddf1754e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 20V, Negative-QTOF	splash10-004j-5941000000-b0255f1b4f6d310884fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 40V, Negative-QTOF	splash10-06tb-6900000000-a401822d28c812fbf31f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 10V, Positive-QTOF	splash10-0bta-0907000000-b621383db99deba985ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 20V, Positive-QTOF	splash10-01u0-4900000000-33a9598ab9f4afa954ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 40V, Positive-QTOF	splash10-01ot-9400000000-e74869df24d0d9e93b05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 10V, Negative-QTOF	splash10-0570-5249000000-040fe1f05f646752b45e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 20V, Negative-QTOF	splash10-056r-9451000000-178a28bb7b9ab76c743a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactobionic acid 40V, Negative-QTOF	splash10-0a4i-9100000000-087ea0cf0203e60ef47f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB001190

KNApSAcK ID

Not Available

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

60793

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lactobionic acid (HMDB0253945)

MOL for HMDB0253945 (Lactobionic acid)

3D MOL for HMDB0253945 (Lactobionic acid)

3D SDF for HMDB0253945 (Lactobionic acid)

3D-SDF for HMDB0253945 (Lactobionic acid)

PDB for HMDB0253945 (Lactobionic acid)

3D PDB for HMDB0253945 (Lactobionic acid)

SMILES for HMDB0253945 (Lactobionic acid)

INCHI for HMDB0253945 (Lactobionic acid)

Structure for HMDB0253945 (Lactobionic acid)

3D Structure for HMDB0253945 (Lactobionic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra