Name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES:
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)CO)O)CO)CO)O)CO)OC6C(C(C(C(O6)CO)O)O)O)OMolecular Processing
Molecular formula
C40H68N2O31
Molecular weight
1072.97
Exact mass
1072.3806
XLogP
-13.81
TPSA
523.87
H-bond donors
20
H-bond acceptors
31
Rotatable bonds
18
Heavy atoms
73
Rings
6
Aromatic rings
0
Saturated rings
6
Aliphatic rings
6
Stereo centers
30
Undefined stereo
30
Formal charge
0
Heteroatoms
33
Covalent units
1
Fraction Csp3
0.95
Molar refractivity
222.35
Supplementary Information
InChIKey: UTVHXMGRNOOVTB-IXBJWXGWSA-N
Synonyms
CHEBI:62504beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcpbeta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranoseRefChem:627426GlyTouCan:G85278ERG85278ERpara-Lacto-N-neohexaoseGalbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glcbeta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucoseEpitope ID:158549SCHEMBL29352619UTVHXMGRNOOVTB-IXBJWXGWSA-NQ27131964
Involved in 2 reactions→