LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0502AX05

Formula

C₉₂H₁₆₆N₂O₄₃

Exact Mass

Calculate m/z

1987.086443

Sum Composition

Hex(7)-HexNAc-Cer 42:1;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)

IRRMNZJPLVRGRC-WLOUTEEVSA-N

InChi (Click to copy)

InChI=1S/C92H166N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-60(105)94-50(51(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-122-86-71(115)69(113)78(58(46-101)129-86)131-87-72(116)70(114)79(59(47-102)130-87)132-88-74(118)81(64(108)54(42-97)124-88)134-90-76(120)83(66(110)56(44-99)126-90)136-92-77(121)84(67(111)57(45-100)128-92)137-91-75(119)82(65(109)55(43-98)127-91)135-89-73(117)80(63(107)53(41-96)125-89)133-85-61(93-49(3)103)68(112)62(106)52(40-95)123-85/h36,38,50-59,61-92,95-102,104,106-121H,4-35,37,39-48H2,1-3H3,(H,93,103)(H,94,105)/b38-36+/t50-,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+/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]8NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC