LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505BO02

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

Classification

String Representations

InChiKey (Click to copy)

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