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Showing metabocard for 1,4-b-D-Mannotriose (HMDB0242554)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-01 16:28:20 UTC
Update Date2022-11-23 21:39:02 UTC
HMDB IDHMDB0242554
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-b-D-Mannotriose
DescriptionP(k) Trisaccharide 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. Based on a literature review a significant number of articles have been published on P(k) Trisaccharide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-b-d-mannotriose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-b-D-Mannotriose 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242554 (1,4-b-D-Mannotriose)


  Mrv1652309012118382D          

 34 35  0  0  0  0            999 V2000
    0.6039   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6039    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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  4 32  1  0  0  0  0
  3 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242554 (1,4-b-D-Mannotriose)

HMDB0242554
     RDKit          3D
P(k) Trisaccharide
 66 67  0  0  0  0  0  0  0  0999 V2000
    0.8427   -3.5588   -2.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.5315   -2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.5401   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.4464   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -0.2440    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.9301    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    1.6710    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    2.9141    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    3.5657    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    0.9000    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    1.7291    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -0.2930    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.2024    1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.3890    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.7050   -0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -1.0447   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.1620   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.5827   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.6517    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -1.2602    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.7293    3.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.6653    3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -1.2260    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -0.5741    2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.5195    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -1.4670   -0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.2888   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    0.6417   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0129   -1.4141   -3.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.8351   -3.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.7285   -2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3791   -2.3726   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4736    1.9858    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.6279    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    3.6286    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    3.9082    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    0.6212    3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.2684    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.2291    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038   -0.2821    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    0.3512   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -2.2705    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -1.9640   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.5931   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -2.3523    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4784   -1.1866    4.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    0.9383    4.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827   -2.2428    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4164   -2.3738   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.2074    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2921   -1.2200   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.7866   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3134    0.7423   -5.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    2.3741   -4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.6530   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
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 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
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 17 18  1  0
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 23 25  1  0
 25 26  1  0
 25 27  1  0
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 16 29  1  0
 29 30  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 14  5  1  0
 27 18  1  0
  2 35  1  0
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  5 37  1  0
  7 38  1  0
  8 39  1  0
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 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
M  END
Download

3D SDF for HMDB0242554 (1,4-b-D-Mannotriose)


  Mrv1652309012118382D          

 34 35  0  0  0  0            999 V2000
    0.6039   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6039    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.3329    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  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
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242554

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5(23)9(24)16(34-18-15(30)13(28)11(26)7(3-21)32-18)8(4-22)33-17-14(29)12(27)10(25)6(2-20)31-17/h4-21,23-30H,1-3H2

> <INCHI_KEY>
OXEVOBRQLSFMMV-UHFFFAOYSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14122582857358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-7.110031854333333

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.344426467066437

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866098424979302

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5181617204976874

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
102.17219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242554 (1,4-b-D-Mannotriose)

HMDB0242554
     RDKit          3D
P(k) Trisaccharide
 66 67  0  0  0  0  0  0  0  0999 V2000
    0.8427   -3.5588   -2.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.5315   -2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.5401   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.4464   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -0.2440    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.9301    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    1.6710    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    2.9141    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    3.5657    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    0.9000    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    1.7291    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -0.2930    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.2024    1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.3890    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.7050   -0.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -1.0447   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.1620   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -0.5827   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.6517    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -1.2602    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.7293    3.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.6653    3.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -1.2260    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -0.5741    2.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.5195    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -1.4670   -0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.2888   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    0.6417   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.4886   -3.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -1.4141   -3.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.8351   -3.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.7285   -2.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    1.4239   -4.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    1.5976   -4.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -2.3726   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -2.0922   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.0761    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.9858    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    2.6279    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    3.6286    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    3.9082    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    0.6212    3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.2684    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.2291    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038   -0.2821    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    0.3512   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -2.2705    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -1.9640   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.5931   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -2.3523    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.9138    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.1866    4.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    0.9383    4.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827   -2.2428    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -0.1436    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108    0.1247    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -2.3738   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.2074    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    0.8813   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -0.2912   -3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -1.2200   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.7866   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    2.6443   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    0.7423   -5.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    2.3741   -4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.6530   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 14  5  1  0
 27 18  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
M  END
Download

PDB for HMDB0242554 (1,4-b-D-Mannotriose)

HEADER    PROTEIN                                 01-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-21         0                                  
HETATM    1  C   UNK     0       1.127  -9.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.357  -8.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.183  -8.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.953  -7.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.183  -5.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.357  -5.954   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.127  -7.287   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.127  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -7.287   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.437  -3.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.977  -3.286   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.747  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.287  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.057  -5.954   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.977  -5.954   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.747  -1.953   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -1.953   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.437  -0.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.437   2.048   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.977   2.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.747   0.715   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.977  -0.619   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.287   0.715   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.057   2.048   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.747   3.382   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   3.382   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.127   0.715   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.953  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.493  -7.287   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.953  -9.955   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -9.955   0.000  0.00  0.00           O+0
CONECT    1    2   34                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31    5                                                            
CONECT   32    4                                                            
CONECT   33    3                                                            
CONECT   34    1                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END
Download

3D PDB for HMDB0242554 (1,4-b-D-Mannotriose)

COMPND    HMDB0242554
HETATM    1  O1  UNL     1       0.843  -3.559  -2.443  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.461  -2.531  -2.235  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.924  -1.540  -1.238  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.755  -0.446  -1.141  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.264  -0.244   0.133  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.764   0.930   0.661  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.732   1.671   1.299  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.200   2.914   1.951  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.287   3.566   2.558  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.492   0.900   2.358  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.474   1.729   2.854  1.00  0.00           O  
HETATM   12  C7  UNL     1       4.125  -0.293   1.697  1.00  0.00           C  
HETATM   13  O6  UNL     1       5.504  -0.202   1.852  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.746  -0.389   0.213  1.00  0.00           C  
HETATM   15  O7  UNL     1       4.060  -1.705  -0.160  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.444  -1.045  -1.662  1.00  0.00           C  
HETATM   17  O8  UNL     1      -0.891  -0.162  -0.702  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.991  -0.583  -0.008  1.00  0.00           C  
HETATM   19  O9  UNL     1      -1.764  -0.652   1.338  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.724  -1.260   2.088  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.666  -0.729   3.528  1.00  0.00           C  
HETATM   22  O10 UNL     1      -2.892   0.665   3.493  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.121  -1.226   1.597  1.00  0.00           C  
HETATM   24  O11 UNL     1      -4.910  -0.574   2.581  1.00  0.00           O  
HETATM   25  C14 UNL     1      -4.384  -0.519   0.318  1.00  0.00           C  
HETATM   26  O12 UNL     1      -4.717  -1.467  -0.682  1.00  0.00           O  
HETATM   27  C15 UNL     1      -3.214   0.289  -0.212  1.00  0.00           C  
HETATM   28  O13 UNL     1      -3.428   0.642  -1.525  1.00  0.00           O  
HETATM   29  C16 UNL     1      -0.468  -0.489  -3.047  1.00  0.00           C  
HETATM   30  O14 UNL     1      -0.013  -1.414  -3.956  1.00  0.00           O  
HETATM   31  C17 UNL     1       0.241   0.835  -3.168  1.00  0.00           C  
HETATM   32  O15 UNL     1      -0.251   1.729  -2.234  1.00  0.00           O  
HETATM   33  C18 UNL     1      -0.042   1.424  -4.556  1.00  0.00           C  
HETATM   34  O16 UNL     1      -1.406   1.598  -4.730  1.00  0.00           O  
HETATM   35  H1  UNL     1       2.379  -2.373  -2.782  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.784  -2.092  -0.298  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.830  -1.076   0.765  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.474   1.986   0.530  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.511   2.628   2.771  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.734   3.629   1.250  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.836   3.908   1.804  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.840   0.621   3.211  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.310   1.268   3.099  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.822  -1.229   2.230  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.004  -0.282   1.007  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.328   0.351  -0.333  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.347  -2.271   0.230  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.101  -1.964  -1.679  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.274  -1.593  -0.407  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.436  -2.352   2.207  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.659  -0.914   3.903  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.478  -1.187   4.117  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.521   0.938   4.223  1.00  0.00           H  
HETATM   54  H20 UNL     1      -4.583  -2.243   1.519  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.698  -0.144   2.169  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.311   0.125   0.377  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.416  -2.374  -0.429  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.168   1.207   0.419  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.372   0.881  -1.664  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.541  -0.291  -3.302  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.292  -1.220  -4.886  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.323   0.787  -3.074  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.108   2.644  -2.582  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.313   0.742  -5.353  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.489   2.374  -4.679  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.911   1.653  -3.879  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   35
CONECT    3    4   16   36
CONECT    4    5
CONECT    5    6   14   37
CONECT    6    7
CONECT    7    8   10   38
CONECT    8    9   39   40
CONECT    9   41
CONECT   10   11   12   42
CONECT   11   43
CONECT   12   13   14   44
CONECT   13   45
CONECT   14   15   46
CONECT   15   47
CONECT   16   17   29   48
CONECT   17   18
CONECT   18   19   27   49
CONECT   19   20
CONECT   20   21   23   50
CONECT   21   22   51   52
CONECT   22   53
CONECT   23   24   25   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   58
CONECT   28   59
CONECT   29   30   31   60
CONECT   30   61
CONECT   31   32   33   62
CONECT   32   63
CONECT   33   34   64   65
CONECT   34   66
END
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SMILES for HMDB0242554 (1,4-b-D-Mannotriose)

OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)C=O
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INCHI for HMDB0242554 (1,4-b-D-Mannotriose)

InChI=1S/C18H32O16/c19-1-5(23)9(24)16(34-18-15(30)13(28)11(26)7(3-21)32-18)8(4-22)33-17-14(29)12(27)10(25)6(2-20)31-17/h4-21,23-30H,1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
D-Mannose-O-beta-D-mannopyranosyl-(1-4)-O-beta-D-glucopyranosylHMDB
Chemical FormulaC18H32O16
Average Molecular Weight504.438
Monoisotopic Molecular Weight504.16903495
IUPAC Name4,5,6-trihydroxy-2,3-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexanal
Traditional Name4,5,6-trihydroxy-2,3-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexanal
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)C=O
InChI Identifier
InChI=1S/C18H32O16/c19-1-5(23)9(24)16(34-18-15(30)13(28)11(26)7(3-21)32-18)8(4-22)33-17-14(29)12(27)10(25)6(2-20)31-17/h4-21,23-30H,1-3H2
InChI KeyOXEVOBRQLSFMMV-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Oxane
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aldehyde
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.8ALOGPS
logP-7.1ChemAxon
logS-0.21ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area276.52 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity102.17 m³·mol⁻¹ChemAxon
Polarizability47.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+205.60130932474
DeepCCS[M-H]-203.24330932474
DeepCCS[M-2H]-236.78730932474
DeepCCS[M+Na]+212.01530932474
AllCCS[M+H]+209.732859911
AllCCS[M+H-H2O]+208.132859911
AllCCS[M+NH4]+211.232859911
AllCCS[M+Na]+211.632859911
AllCCS[M-H]-206.032859911
AllCCS[M+Na-2H]-206.032859911
AllCCS[M+HCOO]-206.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
P(k) TrisaccharideOCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)C=O3711.4Standard polar33892256
P(k) TrisaccharideOCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)C=O4416.0Standard non polar33892256
P(k) TrisaccharideOCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)C=O4187.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
P(k) Trisaccharide,3TMS,isomer #126C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO4224.9Semi standard non polar33892256
P(k) Trisaccharide,3TMS,isomer #126C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3766.1Standard non polar33892256
P(k) Trisaccharide,3TMS,isomer #126C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO6701.8Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #191C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C4100.7Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #191C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3826.3Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #191C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C6196.3Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #265C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C4039.9Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #265C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3780.5Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #265C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C6098.0Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #285C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C4068.3Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #285C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3775.1Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #285C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C6091.1Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #310C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO4004.8Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #310C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3813.7Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #310C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO6209.8Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #333C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO4074.9Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #333C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3783.2Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #333C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO6110.4Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #349C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO4075.2Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #349C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3766.0Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #349C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO6085.5Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #353C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO4010.1Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #353C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3818.9Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #353C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO6213.0Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #356C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO4111.2Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #356C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3780.4Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #356C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO6123.6Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #358C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO4069.6Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #358C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3784.1Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #358C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO6106.6Standard polar33892256
P(k) Trisaccharide,4TMS,isomer #71C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C4025.1Semi standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #71C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3828.1Standard non polar33892256
P(k) Trisaccharide,4TMS,isomer #71C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C6199.8Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #100C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3832.3Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #100C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3817.1Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #100C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C5780.5Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #120C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3858.9Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #120C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C3815.7Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #120C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C5768.2Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #138C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3843.6Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #138C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3846.5Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #138C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C5830.8Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #159C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3872.6Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #159C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3815.6Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #159C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C5757.7Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #188C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3830.5Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #188C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3851.9Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #188C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C5834.3Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #191C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3881.6Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #191C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3814.6Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #191C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C5762.5Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #193C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3839.9Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #193C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C3816.9Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #193C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C5754.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #26C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3891.3Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #26C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C3865.8Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #26C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C5855.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #333C[Si](C)(C)OCC1OC(OC(C=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C(O)C(O)C1O3871.5Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #333C[Si](C)(C)OCC1OC(OC(C=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C(O)C(O)C1O3804.2Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #333C[Si](C)(C)OCC1OC(OC(C=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)C(O)C(O)C1O5636.0Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #355C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3885.4Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #355C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3845.1Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #355C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C5830.2Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #369C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3932.5Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #369C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3814.1Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #369C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C5757.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #384C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3903.6Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #384C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3801.3Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #384C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C5730.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #398C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3874.1Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #398C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3851.3Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #398C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C5833.7Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #401C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3930.3Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #401C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3813.5Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #401C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C5761.9Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #403C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3888.5Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #403C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C3814.4Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #403C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C5753.6Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #454C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3843.7Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #454C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3807.7Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #454C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C5742.0Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #465C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3830.1Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #465C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3812.6Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #465C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C5751.5Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #505C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3907.1Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #505C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3772.7Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #505C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O)C(CO)O[Si](C)(C)C5671.5Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #518C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3847.9Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #518C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3807.5Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #518C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C5752.0Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #524C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3865.6Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #524C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3778.1Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #524C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C5681.5Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #525C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3853.5Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #525C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C3767.3Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #525C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C(CO)O[Si](C)(C)C5665.2Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #537C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3878.1Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #537C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3804.9Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #537C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C5727.3Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #540C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3921.9Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #540C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C3775.1Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #540C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(CO)O[Si](C)(C)C5635.9Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #555C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3822.4Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #555C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3837.4Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #555C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5841.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #573C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3875.5Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #573C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3802.7Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #573C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5768.5Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #583C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3845.1Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #583C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3806.8Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #583C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5759.8Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #594C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3846.3Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #594C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3793.5Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #594C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5723.9Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #595C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3860.6Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #595C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3810.3Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #595C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5756.2Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #605C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3863.0Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #605C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3807.6Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #605C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5767.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #618C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3927.6Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #618C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3773.9Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #618C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5697.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #626C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3891.4Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #626C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3776.9Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #626C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5689.1Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #631C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3923.8Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #631C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3761.9Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #631C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5634.4Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #635C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3846.8Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #635C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3795.6Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #635C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5739.6Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #644C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3912.5Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #644C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3764.9Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #644C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5669.7Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #649C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3873.2Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #649C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3766.3Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #649C[Si](C)(C)OC=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5662.6Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #656C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3850.9Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #656C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3811.8Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #656C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5760.3Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #657C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3877.2Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #657C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3805.8Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #657C[Si](C)(C)OC=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5771.2Standard polar33892256
P(k) Trisaccharide,5TMS,isomer #660C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3915.1Semi standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #660C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO3772.6Standard non polar33892256
P(k) Trisaccharide,5TMS,isomer #660C[Si](C)(C)OC=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO5669.0Standard polar33892256
P(k) Trisaccharide,2TBDMS,isomer #22CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4591.5Semi standard non polar33892256
P(k) Trisaccharide,2TBDMS,isomer #22CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4059.3Standard non polar33892256
P(k) Trisaccharide,2TBDMS,isomer #22CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O6798.2Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #102CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4711.1Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #102CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4246.2Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #102CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O6165.7Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #103CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4674.5Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #103CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4229.5Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #103CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O6153.9Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #104CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4659.3Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #104CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O4255.2Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #104CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O6187.2Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #105CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4693.9Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #105CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4245.9Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #105CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O6184.9Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #106CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4698.3Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #106CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4228.7Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #106CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O6151.6Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #107CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4711.3Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #107CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4241.3Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #107CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C6165.4Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #157CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4669.9Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #157CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4218.2Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #157CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C6152.6Standard polar33892256
P(k) Trisaccharide,3TBDMS,isomer #56CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4706.0Semi standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #56CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4304.2Standard non polar33892256
P(k) Trisaccharide,3TBDMS,isomer #56CC(C)(C)[Si](C)(C)OCC1OC(OC(C(C=O)OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O6224.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_1_12) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-b-D-Mannotriose GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannotriose 10V, Positive-QTOFsplash10-0a70-0319770000-db84115441fb16c6495e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannotriose 20V, Positive-QTOFsplash10-01t9-2925100000-9d0a09fc6afb20bcaf392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannotriose 40V, Positive-QTOFsplash10-06r2-5921100000-a49b93b823fb5737525f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannotriose 10V, Negative-QTOFsplash10-0udi-0113290000-48535c5bc72cbb3c38a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannotriose 20V, Negative-QTOFsplash10-0a4l-9213710000-eb00f195f85e7f98a1662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannotriose 40V, Negative-QTOFsplash10-052f-9320000000-bdc23349ad75d45bdea32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11304969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22278218
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]