LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505EH07

Formula

C₁₁₂H₁₉₆N₆O₅₃

Exact Mass

Calculate m/z

2473.282639

Sum Composition

Hex(5)-HexNAc(5)-Cer 42:2;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)

GXXWIHOPGMQJQS-XHDKWKKKSA-N

InChi (Click to copy)

InChI=1S/C112H196N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(133)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-152-108-90(147)89(146)98(70(52-127)162-108)167-111-93(150)101(82(139)66(48-123)158-111)170-106-76(116-58(6)131)88(145)97(69(51-126)160-106)166-112-94(151)102(171-107-77(117-59(7)132)87(144)96(68(50-125)161-107)165-110-92(149)100(81(138)65(47-122)157-110)169-105-74(114-56(4)129)85(142)79(136)63(45-120)155-105)83(140)71(163-112)54-153-103-75(115-57(5)130)86(143)95(67(49-124)159-103)164-109-91(148)99(80(137)64(46-121)156-109)168-104-73(113-55(3)128)84(141)78(135)62(44-119)154-104/h22-23,40,42,60-71,73-112,119-127,133,135-151H,8-21,24-39,41,43-54H2,1-7H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,134)/b23-22-,42-40+/t60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-/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]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](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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](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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC