LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502AZ03

Formula

C₉₄H₁₆₈N₂O₄₈

Exact Mass

Calculate m/z

2093.076668

Sum Composition

Hex(8)-HexNAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

PIRJBZUYGVQINL-LGMBCJMZSA-N

InChi (Click to copy)

InChI=1S/C94H168N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-58(108)96-47(48(107)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)45-127-87-70(119)68(117)78(56(43-104)135-87)137-88-71(120)69(118)79(57(44-105)136-88)138-89-73(122)81(62(111)51(38-99)129-89)140-91-75(124)83(64(113)53(40-101)131-91)142-93-77(126)85(66(115)55(42-103)133-93)144-94-76(125)84(65(114)54(41-102)134-94)143-92-74(123)82(63(112)52(39-100)132-92)141-90-72(121)80(61(110)50(37-98)130-90)139-86-59(95-46(3)106)67(116)60(109)49(36-97)128-86/h32,34,47-57,59-94,97-105,107,109-126H,4-31,33,35-45H2,1-3H3,(H,95,106)(H,96,108)/b34-32+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,59+,60-,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+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC