LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0502AZ08

Formula

C₁₀₀H₁₇₈N₂O₄₈

Exact Mass

Calculate m/z

2175.154918

Sum Composition

Hex(8)-HexNAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GGCPXLYRELUFML-JYPOHQGWSA-N

InChi (Click to copy)

InChI=1S/C100H178N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(114)102-53(54(113)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)51-133-93-76(125)74(123)84(62(49-110)141-93)143-94-77(126)75(124)85(63(50-111)142-94)144-95-79(128)87(68(117)57(44-105)135-95)146-97-81(130)89(70(119)59(46-107)137-97)148-99-83(132)91(72(121)61(48-109)139-99)150-100-82(131)90(71(120)60(47-108)140-100)149-98-80(129)88(69(118)58(45-106)138-98)147-96-78(127)86(67(116)56(43-104)136-96)145-92-65(101-52(3)112)73(122)66(115)55(42-103)134-92/h18-19,38,40,53-63,65-100,103-111,113,115-132H,4-17,20-37,39,41-51H2,1-3H3,(H,101,112)(H,102,114)/b19-18-,40-38+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,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+,99+,100+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC