LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505BE03

Formula

C₉₂H₁₆₄N₄O₄₃

Exact Mass

Calculate m/z

2013.076941

Sum Composition

Hex(5)-HexNAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XFSHYGCIZHHFGS-CWDAKOCZSA-N

InChi (Click to copy)

InChI=1S/C92H164N4O43/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(109)96-50(51(108)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-124-88-74(120)72(118)81(59(45-104)132-88)136-92-77(123)84(67(113)55(41-100)128-92)139-87-63(95-49(5)107)70(116)80(58(44-103)131-87)135-91-76(122)83(66(112)54(40-99)127-91)138-86-62(94-48(4)106)69(115)79(57(43-102)130-86)134-90-75(121)82(65(111)53(39-98)126-90)137-85-61(93-47(3)105)68(114)78(56(42-101)129-85)133-89-73(119)71(117)64(110)52(38-97)125-89/h34,36,50-59,61-92,97-104,108,110-123H,6-33,35,37-46H2,1-5H3,(H,93,105)(H,94,106)(H,95,107)(H,96,109)/b36-34+/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](O[C@@H]3O[C@H](CO)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC