LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0502AZ07

Formula

C₉₈H₁₇₄N₂O₄₈

Exact Mass

Calculate m/z

2147.123618

Sum Composition

Hex(8)-HexNAc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

FRYQHMXGNMXYCU-IRUHOYPLSA-N

InChi (Click to copy)

InChI=1S/C98H174N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(112)100-51(52(111)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)49-131-91-74(123)72(121)82(60(47-108)139-91)141-92-75(124)73(122)83(61(48-109)140-92)142-93-77(126)85(66(115)55(42-103)133-93)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-94-76(125)84(65(114)54(41-102)134-94)143-90-63(99-50(3)110)71(120)64(113)53(40-101)132-90/h18-19,36,38,51-61,63-98,101-109,111,113-130H,4-17,20-35,37,39-49H2,1-3H3,(H,99,110)(H,100,112)/b19-18-,38-36+/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-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93+,94+,95+,96+,97+,98+/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](CO)[C@H](O)[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](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]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC