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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:08:47 UTC

Update Date

2021-10-01 18:50:33 UTC

HMDB ID

HMDB0246107

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-Sialyl-N-acetyllactosamine

Description

3'-Sialyl-N-acetyllactosamine belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Based on a literature review very few articles have been published on 3'-Sialyl-N-acetyllactosamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-sialyl-n-acetyllactosamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-Sialyl-N-acetyllactosamine 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


  Mrv1533004161504202D          

 46 48  0  0  0  0            999 V2000
   -3.4118    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -0.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -2.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -3.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -3.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -5.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -5.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -5.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717   -5.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -6.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3933   -7.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2986   -6.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4879   -8.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701   -9.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1451   -9.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0788   -4.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3269   -6.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -3.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 21 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0246107
     RDKit          3D
3'-Sialyl-N-acetyllactosamine
 88 90  0  0  0  0  0  0  0  0999 V2000
    8.2358   -3.1907   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -2.4803    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -2.1530    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -2.2170   -0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -1.5208    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -2.3768    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -3.5345    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -2.7513   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -1.6956   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.8059   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.0390   -3.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6279    1.9251    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.7850   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    2.9953   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2323   -0.1685   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.3825   -1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4024   -0.3935    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0711    4.8859   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    5.7425    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3252    2.3402   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5367   -2.4207    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2001    0.1038   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -0.0504   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.0460    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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 45 87  1  0
 46 88  1  0
M  END


  Mrv1533004161504202D          

 46 48  0  0  0  0            999 V2000
   -3.4118    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -0.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -2.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6754   -8.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2697   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842   -3.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 21 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246107

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)

> <INCHI_KEY>
GVXWGQLSDZJHFY-UHFFFAOYSA-N

> <FORMULA>
C25H42N2O19

> <MOLECULAR_WEIGHT>
674.606

> <EXACT_MASS>
674.23817714

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.243243716454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamido-2-[(2-{[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-7.3936440039999995

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.450253291973405

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781990955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5245929902656643

> <JCHEM_POLAR_SURFACE_AREA>
343.95

> <JCHEM_REFRACTIVITY>
139.7093

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-2-[(2-{[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246107
     RDKit          3D
3'-Sialyl-N-acetyllactosamine
 88 90  0  0  0  0  0  0  0  0999 V2000
    8.2358   -3.1907   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -2.4803    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -2.1530    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -2.2170   -0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -1.5208    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -2.3768    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -3.5345    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -2.7513   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -1.6956   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.8059   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.0390   -3.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.3642   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    0.2692    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    1.3838   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    2.5658    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    3.6405   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.9717   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    5.2050    1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    3.6088   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    4.2645    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    2.2603   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    1.9251    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.7850   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    2.9953   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    4.1279   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0272    0.7034   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.1685   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.3825   -1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.5212    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -0.0203    0.6681 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4024   -0.3935    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7414    0.1541    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -0.5230    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.2154    2.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5602   -3.4455    3.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2758    0.9101   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -0.2732   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    0.7573    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6985   -3.4301    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.8244   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4970   -3.7048   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.2950   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.5432   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    3.5308   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    5.7693   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    4.8859   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    5.7425    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    4.3444   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    5.2377    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    2.3402   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    3.2426   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    1.2341   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2921   -1.2585   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -1.6317    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7060   -0.6136    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3504   -0.0504   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.0460    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -6.369   2.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.369   0.611   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.035  -0.159   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -7.702  -0.159   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.702  -1.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.369  -2.469   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.035  -1.699   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.369  -4.009   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.702  -4.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.702  -6.319   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.369  -7.089   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.036  -4.009   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.370  -4.779   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.370  -6.319   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.036  -7.089   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.036  -8.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.702  -9.399   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.702 -10.939   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.370  -9.399   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.370 -10.939   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.703  -8.629   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.037  -9.399   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.037 -10.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.521 -10.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.531 -11.852   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.014 -11.584   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.057 -13.299   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -10.067 -14.479   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -8.551 -14.211   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.024 -12.764   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.561 -15.391   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.574 -13.566   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.564 -12.387   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.101 -15.013   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.617 -15.281   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -12.111 -16.193   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.637 -17.640   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.594 -15.926   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.604 -17.105   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -14.554 -10.672   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -15.080  -9.225   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -15.544 -11.852   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.703  -7.089   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.037  -6.319   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.036  -2.469   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.370  -1.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   33   40                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32   23                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   23   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   21   14   44                                                  
CONECT   44   43                                                            
CONECT   45   12    5   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

COMPND    HMDB0246107
HETATM    1  C1  UNL     1       8.236  -3.191  -0.424  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.250  -2.480   0.433  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.632  -2.153   1.588  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.969  -2.217  -0.081  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.935  -1.521   0.710  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.692  -2.377   0.804  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.877  -3.534   1.553  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.407  -2.751  -0.517  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.804  -1.696  -1.199  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.208  -1.806  -2.652  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.791  -3.039  -3.196  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.255  -0.364  -0.676  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.239   0.269   0.045  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.706   1.384  -0.524  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.958   2.566   0.142  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.407   3.641  -0.542  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.969   4.972  -0.079  1.00  0.00           C  
HETATM   18  O7  UNL     1       1.741   5.205   1.258  1.00  0.00           O  
HETATM   19  C11 UNL     1      -0.092   3.609  -0.538  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.420   4.265   0.681  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.639   2.260  -0.624  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.628   1.925   0.270  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.910   1.785  -0.079  1.00  0.00           C  
HETATM   24  C14 UNL     1      -3.634   2.995  -0.555  1.00  0.00           C  
HETATM   25  O10 UNL     1      -3.135   4.128  -0.630  1.00  0.00           O  
HETATM   26  O11 UNL     1      -4.955   2.860  -0.944  1.00  0.00           O  
HETATM   27  C15 UNL     1      -3.027   0.703  -1.124  1.00  0.00           C  
HETATM   28  C16 UNL     1      -4.232  -0.169  -0.968  1.00  0.00           C  
HETATM   29  O12 UNL     1      -3.980  -1.382  -1.658  1.00  0.00           O  
HETATM   30  C17 UNL     1      -4.608  -0.521   0.428  1.00  0.00           C  
HETATM   31  N2  UNL     1      -5.981  -0.020   0.668  1.00  0.00           N  
HETATM   32  C18 UNL     1      -7.048  -0.914   0.920  1.00  0.00           C  
HETATM   33  C19 UNL     1      -8.402  -0.393   1.154  1.00  0.00           C  
HETATM   34  O13 UNL     1      -6.876  -2.165   0.949  1.00  0.00           O  
HETATM   35  C20 UNL     1      -3.741   0.154   1.411  1.00  0.00           C  
HETATM   36  C21 UNL     1      -2.456  -0.523   1.801  1.00  0.00           C  
HETATM   37  O14 UNL     1      -1.921   0.215   2.921  1.00  0.00           O  
HETATM   38  C22 UNL     1      -2.670  -1.894   2.401  1.00  0.00           C  
HETATM   39  O15 UNL     1      -3.113  -2.862   1.552  1.00  0.00           O  
HETATM   40  C23 UNL     1      -1.335  -2.263   3.065  1.00  0.00           C  
HETATM   41  O16 UNL     1      -1.560  -3.445   3.784  1.00  0.00           O  
HETATM   42  O17 UNL     1      -3.607   1.462   1.088  1.00  0.00           O  
HETATM   43  C24 UNL     1       0.304   1.186  -0.988  1.00  0.00           C  
HETATM   44  O18 UNL     1       0.276   0.910  -2.379  1.00  0.00           O  
HETATM   45  C25 UNL     1       4.585  -0.273  -0.047  1.00  0.00           C  
HETATM   46  O19 UNL     1       4.678   0.757   0.906  1.00  0.00           O  
HETATM   47  H1  UNL     1       7.974  -2.985  -1.475  1.00  0.00           H  
HETATM   48  H2  UNL     1       9.284  -2.937  -0.184  1.00  0.00           H  
HETATM   49  H3  UNL     1       8.040  -4.286  -0.229  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.662  -2.489  -1.028  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.337  -1.304   1.730  1.00  0.00           H  
HETATM   52  H6  UNL     1       2.850  -1.758   1.179  1.00  0.00           H  
HETATM   53  H7  UNL     1       3.699  -3.430   2.506  1.00  0.00           H  
HETATM   54  H8  UNL     1       1.691  -1.824  -1.088  1.00  0.00           H  
HETATM   55  H9  UNL     1       4.298  -1.753  -2.807  1.00  0.00           H  
HETATM   56  H10 UNL     1       2.786  -0.961  -3.258  1.00  0.00           H  
HETATM   57  H11 UNL     1       3.497  -3.705  -2.964  1.00  0.00           H  
HETATM   58  H12 UNL     1       3.328   0.295  -1.607  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.285   1.543  -1.503  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.736   3.531  -1.600  1.00  0.00           H  
HETATM   61  H15 UNL     1       1.607   5.769  -0.719  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.071   4.886  -0.209  1.00  0.00           H  
HETATM   63  H17 UNL     1       2.408   5.743   1.716  1.00  0.00           H  
HETATM   64  H18 UNL     1      -0.497   4.344  -1.313  1.00  0.00           H  
HETATM   65  H19 UNL     1      -0.482   5.238   0.556  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.325   2.340  -1.585  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.358   3.243  -1.766  1.00  0.00           H  
HETATM   68  H22 UNL     1      -3.137   1.234  -2.108  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.139   0.069  -1.237  1.00  0.00           H  
HETATM   70  H24 UNL     1      -5.107   0.265  -1.489  1.00  0.00           H  
HETATM   71  H25 UNL     1      -3.292  -1.258  -2.341  1.00  0.00           H  
HETATM   72  H26 UNL     1      -4.650  -1.632   0.563  1.00  0.00           H  
HETATM   73  H27 UNL     1      -6.147   1.005   0.648  1.00  0.00           H  
HETATM   74  H28 UNL     1      -8.512   0.160   2.099  1.00  0.00           H  
HETATM   75  H29 UNL     1      -9.198  -1.147   0.983  1.00  0.00           H  
HETATM   76  H30 UNL     1      -8.570   0.389   0.350  1.00  0.00           H  
HETATM   77  H31 UNL     1      -4.342   0.162   2.378  1.00  0.00           H  
HETATM   78  H32 UNL     1      -1.706  -0.614   1.013  1.00  0.00           H  
HETATM   79  H33 UNL     1      -2.449   0.014   3.730  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.371  -1.755   3.281  1.00  0.00           H  
HETATM   81  H35 UNL     1      -2.482  -3.000   0.805  1.00  0.00           H  
HETATM   82  H36 UNL     1      -0.537  -2.421   2.306  1.00  0.00           H  
HETATM   83  H37 UNL     1      -1.003  -1.469   3.744  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.942  -4.096   3.159  1.00  0.00           H  
HETATM   85  H39 UNL     1      -0.002   0.198  -0.456  1.00  0.00           H  
HETATM   86  H40 UNL     1      -0.200   0.104  -2.609  1.00  0.00           H  
HETATM   87  H41 UNL     1       5.350  -0.050  -0.832  1.00  0.00           H  
HETATM   88  H42 UNL     1       5.601   1.046   1.010  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5   50
CONECT    5    6   45   51
CONECT    6    7    8   52
CONECT    7   53
CONECT    8    9
CONECT    9   10   12   54
CONECT   10   11   55   56
CONECT   11   57
CONECT   12   13   45   58
CONECT   13   14
CONECT   14   15   43   59
CONECT   15   16
CONECT   16   17   19   60
CONECT   17   18   61   62
CONECT   18   63
CONECT   19   20   21   64
CONECT   20   65
CONECT   21   22   43   66
CONECT   22   23
CONECT   23   24   27   42
CONECT   24   25   25   26
CONECT   26   67
CONECT   27   28   68   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   35   72
CONECT   31   32   73
CONECT   32   33   34   34
CONECT   33   74   75   76
CONECT   35   36   42   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   40   80
CONECT   39   81
CONECT   40   41   82   83
CONECT   41   84
CONECT   43   44   85
CONECT   44   86
CONECT   45   46   87
CONECT   46   88
END

HMDB0246107
     RDKit          3D
3'-Sialyl-N-acetyllactosamine
 88 90  0  0  0  0  0  0  0  0999 V2000
    8.2358   -3.1907   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -2.4803    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318   -2.1530    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -2.2170   -0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -1.5208    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -2.3768    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -3.5345    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -2.7513   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -1.6956   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.8059   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.0390   -3.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.3642   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    0.2692    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    1.3838   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    2.5658    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    3.6405   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.9717   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    5.2050    1.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    3.6088   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    4.2645    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    2.2603   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    1.9251    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.7850   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    2.9953   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    4.1279   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545    2.8595   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.7034   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.1685   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.3825   -1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.5212    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -0.0203    0.6681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481   -0.9136    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4024   -0.3935    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757   -2.1645    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.1541    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -0.5230    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    0.2154    2.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -1.8941    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -2.8616    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.2635    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -3.4455    3.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    1.4617    1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.1859   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    0.9101   -2.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -0.2732   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    0.7573    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736   -2.9848   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -2.9370   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -4.2865   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -2.4890   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -1.3041    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.7576    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -3.4301    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.8244   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -1.7533   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.9608   -3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -3.7048   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.2950   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.5432   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    3.5308   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    5.7693   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    4.8859   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    5.7425    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    4.3444   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    5.2377    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    2.3402   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    3.2426   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    1.2341   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.0694   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    0.2649   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.2585   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -1.6317    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471    1.0047    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120    0.1596    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1979   -1.1470    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5696    0.3891    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416    0.1623    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -0.6136    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.0139    3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.7546    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -3.0002    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -2.4207    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.4687    3.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423   -4.0957    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.1977   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.1038   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -0.0504   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.0460    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 35 42  1  0
 21 43  1  0
 43 44  1  0
 12 45  1  0
 45 46  1  0
 45  5  1  0
 43 14  1  0
 42 23  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[2-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate	HMDB

Chemical Formula

C₂₅H₄₂N₂O₁₉

Average Molecular Weight

674.606

Monoisotopic Molecular Weight

674.23817714

IUPAC Name

5-acetamido-2-[(2-{[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

5-acetamido-2-[(2-{[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O

InChI Identifier

InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)

InChI Key

GVXWGQLSDZJHFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

Oligosaccharide
N-acylneuraminic acid
Acylaminosugar
Neuraminic acid
N-acyl-alpha-hexosamine
C-glucuronide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Pyran
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Organic oxide
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-2.7	ALOGPS
logP	-7.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	343.95 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	63.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	235.608	30932474
DeepCCS	[M-H]-	233.213	30932474
DeepCCS	[M-2H]-	266.308	30932474
DeepCCS	[M+Na]+	241.451	30932474
AllCCS	[M+H]+	241.5	32859911
AllCCS	[M+H-H2O]+	240.9	32859911
AllCCS	[M+NH4]+	242.0	32859911
AllCCS	[M+Na]+	242.2	32859911
AllCCS	[M-H]-	242.4	32859911
AllCCS	[M+Na-2H]-	244.2	32859911
AllCCS	[M+HCOO]-	246.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3521 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	994.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	38.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	335.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1003.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	728.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	119.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1223.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	558.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	530.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	650.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Sialyl-N-acetyllactosamine	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O	4359.0	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O	4373.3	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine	CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O	5610.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Sialyl-N-acetyllactosamine,2TMS,isomer #40	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5308.1	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,2TMS,isomer #40	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	4609.9	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,2TMS,isomer #40	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	8841.7	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #128	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5139.3	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #128	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	4636.3	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #128	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	8207.6	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #172	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO	5060.8	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #172	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO	4623.1	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #172	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO	8223.4	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #179	CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5165.6	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #179	CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	4586.7	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #179	CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	8230.6	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #185	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO	5188.3	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #185	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO	4606.7	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #185	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO	8160.6	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #201	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5182.1	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #201	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	4659.3	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #201	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	8169.3	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #28	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5118.7	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #28	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	4586.4	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #28	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	8039.4	Standard polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #83	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	5136.4	Semi standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #83	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	4637.9	Standard non polar	33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #83	CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO	8234.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	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 - 3'-Sialyl-N-acetyllactosamine 10V, Positive-QTOF	splash10-0kdr-0020409000-294237ff60860f9b9c80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 20V, Positive-QTOF	splash10-0fk9-1980325000-0b5983e4cf01257e4028	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 40V, Positive-QTOF	splash10-0fk9-9512400000-75c92dde36ec32ad96b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 10V, Negative-QTOF	splash10-00fr-3010089000-e7b5bac117d9160edb8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 20V, Negative-QTOF	splash10-0a59-8160339000-4139480b94be215fdaa9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 40V, Negative-QTOF	splash10-052f-9320000000-7fcfbf6585b3bd52fcb3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3592377

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4390797

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 ]

Enzymes

Enzyme Details

1. Galactoside 3(4)-L-fucosyltransferase

General function:: Not Available
Specific function:: May catalyze alpha-1,3 and alpha-1,4 glycosidic linkages involved in the expression of Vim-2, Lewis A, Lewis B, sialyl Lewis X and Lewis X/SSEA-1 antigens. May be involved in blood group Lewis determination; Lewis-positive (Le(+)) individuals have an active enzyme while Lewis-negative (Le(-)) individuals have an inactive enzyme. Also acts on the corresponding 1,4-galactosyl derivative, forming 1,3-L-fucosyl links.
Gene Name:: FUT3
Uniprot ID:: P21217
Molecular weight:: 42116.69

Enzyme Details

2. 3-galactosyl-N-acetylglucosaminide 4-alpha-L-fucosyltransferase FUT3

General function:: Not Available
Specific function:: Catalyzes the transfer of L-fucose, from a guanosine diphosphate-beta-L-fucose, to both the subterminal N-acetyl glucosamine (GlcNAc) of type 1 chain (beta-D-Gal-(1->3)-beta-D-GlcNAc) glycolipids and oligosaccharides via an alpha(1,4) linkage, and the subterminal glucose (Glc) or GlcNAc of type 2 chain (beta-D-Gal-(1->4)-beta-D-GlcNAc) oligosaccharides via an alpha(1,3) linkage, independently of the presence of terminal alpha-L-fucosyl-(1,2) moieties on the terminal galactose of these acceptors and participates in the blood groups Lewis determination and expression of Lewis a (Le(a)), lewis b (Le(b)), Lewis x/SSEA-1 (Le(x)) and lewis y (Le(y)) antigens. Also catalyzes the transfer of L-fucose to subterminal GlcNAc of sialyl- and disialyl-lactotetraosylceramide to produce sialyl Lewis a (sLe(a)) and disialyl Lewis a via an alpha(1,4) linkage and therefore may regulate cell surface sialyl Lewis a expression and consequently regulates adhesive properties to E-selectin, cell proliferation and migration. Catalyzes the transfer of an L-fucose to 3'-sialyl-N-acetyllactosamine by an alpha(1,3) linkage, which allows the formation of sialyl-Lewis x structure and therefore may regulate the sialyl-Lewis x surface antigen expression and consequently adhesive properties to E-selectin. Prefers type 1 chain over type 2 acceptors. Type 1 tetrasaccharide is a better acceptor than type 1 disaccharide suggesting that a beta anomeric configuration of GlcNAc in the substrate is preferred. Lewis-positive (Le(+)) individuals have an active enzyme while Lewis-negative (Le(-)) individuals have an inactive enzyme.
Gene Name:: FUT3
Uniprot ID:: Q11126
Molecular weight:: 42654.04

Showing metabocard for 3'-Sialyl-N-acetyllactosamine (HMDB0246107)

MOL for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

3D MOL for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

3D SDF for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

3D-SDF for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

PDB for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

3D PDB for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

SMILES for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

INCHI for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

Structure for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

3D Structure for HMDB0246107 (3'-Sialyl-N-acetyllactosamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes