LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505BV02

Formula

C₉₆H₁₇₀N₄O₄₈

Exact Mass

Calculate m/z

2147.098466

Sum Composition

Hex(6)-HexNAc(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)

WVVJCLNGNWYECS-YSTBVKBUSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O48/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(114)100-49(50(113)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-131-91-75(126)73(124)83(59(44-109)140-91)144-96-78(129)86(67(118)54(39-104)136-96)147-90-62(98-47(4)111)70(121)81(57(42-107)138-90)142-94-76(127)84(65(116)52(37-102)134-94)145-88-61(97-46(3)110)69(120)80(56(41-106)137-88)141-93-77(128)85(66(117)53(38-103)133-93)146-89-63(99-48(5)112)71(122)82(58(43-108)139-89)143-95-79(130)87(68(119)55(40-105)135-95)148-92-74(125)72(123)64(115)51(36-101)132-92/h32,34,49-59,61-96,101-109,113,115-130H,6-31,33,35-45H2,1-5H3,(H,97,110)(H,98,111)(H,99,112)(H,100,114)/b34-32+/t49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66-,67-,68-,69+,70+,71+,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,96-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC