LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BE01

Formula

C₈₈H₁₅₆N₄O₄₃

Exact Mass

Calculate m/z

1957.014341

Sum Composition

Hex(5)-HexNAc(3)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MIFFKPADUXRTOM-RAXQWSGLSA-N

InChi (Click to copy)

InChI=1S/C88H156N4O43/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(104)46(92-56(105)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-120-84-70(116)68(114)77(55(41-100)128-84)132-88-73(119)80(63(109)51(37-96)124-88)135-83-59(91-45(5)103)66(112)76(54(40-99)127-83)131-87-72(118)79(62(108)50(36-95)123-87)134-82-58(90-44(4)102)65(111)75(53(39-98)126-82)130-86-71(117)78(61(107)49(35-94)122-86)133-81-57(89-43(3)101)64(110)74(52(38-97)125-81)129-85-69(115)67(113)60(106)48(34-93)121-85/h30,32,46-55,57-88,93-100,104,106-119H,6-29,31,33-42H2,1-5H3,(H,89,101)(H,90,102)(H,91,103)(H,92,105)/b32-30+/t46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,57+,58+,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-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC