LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BX04

Formula

C₁₁₄H₂₀₁N₅O₅₈

Exact Mass

Calculate m/z

2568.293265

Sum Composition

Hex(7)-HexNAc(4)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

IKEGADJRHBVXCX-FZGRDMQFSA-N

InChi (Click to copy)

InChI=1S/C114H201N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(135)119-57(58(134)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-156-108-90(151)87(148)99(68(50-129)167-108)173-113-92(153)101(78(139)62(44-123)162-113)175-105-72(116-54(4)131)82(143)96(65(47-126)164-105)170-111-91(152)100(77(138)61(43-122)160-111)174-106-73(117-55(5)132)84(145)98(67(49-128)165-106)172-114-94(155)103(80(141)69(168-114)52-157-104-71(115-53(3)130)81(142)95(64(46-125)163-104)169-109-88(149)85(146)75(136)59(41-120)158-109)176-107-74(118-56(6)133)83(144)97(66(48-127)166-107)171-112-93(154)102(79(140)63(45-124)161-112)177-110-89(150)86(147)76(137)60(42-121)159-110/h37,39,57-69,71-114,120-129,134,136-155H,7-36,38,40-52H2,1-6H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,135)/b39-37+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,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-,101-,102-,103-,104+,105-,106-,107-,108+,109-,110+,111-,112-,113-,114-/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]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](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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC