LIPID MAPS

Structure Database (LMSD)

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Common Name

GT2(d18:1/18:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601AO02

Formula

C₈₉H₁₅₅N₅O₄₂

Exact Mass

Calculate m/z

1966.014675

Sum Composition

Hex(2)-HexNAc-NeuAc(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GDQJANBJIGKOAY-CGUIXPFHSA-N

InChi (Click to copy)

InChI=1S/C89H155N5O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(110)94-51(52(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-125-82-73(117)72(116)75(60(44-99)127-82)129-83-74(118)80(76(61(45-100)128-83)130-81-66(93-50(6)104)71(115)68(112)57(41-96)126-81)136-89(86(123)124)39-55(108)65(92-49(5)103)79(135-89)70(114)59(43-98)132-88(85(121)122)38-54(107)64(91-48(4)102)78(134-88)69(113)58(42-97)131-87(84(119)120)37-53(106)63(90-47(3)101)77(133-87)67(111)56(109)40-95/h33,35,51-61,63-83,95-100,105-109,111-118H,7-32,34,36-46H2,1-6H3,(H,90,101)(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/b35-33+/t51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81-,82+,83-,87+,88+,89-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC