LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BV01

Formula

C₉₄H₁₆₆N₄O₄₈

Exact Mass

Calculate m/z

2119.067166

Sum Composition

Hex(6)-HexNAc(3)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JJDJPSWOTVMPGR-FETGZLMMSA-N

InChi (Click to copy)

InChI=1S/C94H166N4O48/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(111)47(98-58(112)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-129-89-73(124)71(122)81(57(42-107)138-89)142-94-76(127)84(65(116)52(37-102)134-94)145-88-60(96-45(4)109)68(119)79(55(40-105)136-88)140-92-74(125)82(63(114)50(35-100)132-92)143-86-59(95-44(3)108)67(118)78(54(39-104)135-86)139-91-75(126)83(64(115)51(36-101)131-91)144-87-61(97-46(5)110)69(120)80(56(41-106)137-87)141-93-77(128)85(66(117)53(38-103)133-93)146-90-72(123)70(121)62(113)49(34-99)130-90/h30,32,47-57,59-94,99-107,111,113-128H,6-29,31,33-43H2,1-5H3,(H,95,108)(H,96,109)(H,97,110)(H,98,112)/b32-30+/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](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]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[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