LIPID MAPS

Structure Database (LMSD)

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Common Name

GT2(d18:1/20:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601AO03

Formula

C₉₁H₁₅₉N₅O₄₂

Exact Mass

Calculate m/z

1994.045975

Sum Composition

Hex(2)-HexNAc-NeuAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ORMVBIHWUZMVAK-AMLLWYKISA-N

InChi (Click to copy)

InChI=1S/C91H159N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(112)96-53(54(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-127-84-75(119)74(118)77(62(46-101)129-84)131-85-76(120)82(78(63(47-102)130-85)132-83-68(95-52(6)106)73(117)70(114)59(43-98)128-83)138-91(88(125)126)41-57(110)67(94-51(5)105)81(137-91)72(116)61(45-100)134-90(87(123)124)40-56(109)66(93-50(4)104)80(136-90)71(115)60(44-99)133-89(86(121)122)39-55(108)65(92-49(3)103)79(135-89)69(113)58(111)42-97/h35,37,53-63,65-85,97-102,107-111,113-120H,7-34,36,38-48H2,1-6H3,(H,92,103)(H,93,104)(H,94,105)(H,95,106)(H,96,112)(H,121,122)(H,123,124)(H,125,126)/b37-35+/t53-,54+,55-,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82+,83-,84+,85-,89+,90+,91-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC