LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0504BK06

Formula

C₁₁₄H₂₀₂N₆O₅₃

Exact Mass

Calculate m/z

2503.329589

Sum Composition

Hex(5)-HexNAc(5)-Cer 44:1;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)

PMBCDDGRHMUXAH-JDJRNLEKSA-N

InChi (Click to copy)

InChI=1S/C114H202N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(135)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-154-110-92(149)91(148)97(72(54-129)164-110)166-111-93(150)103(87(144)69(51-126)161-111)172-108-79(119-61(7)134)100(84(141)68(50-125)159-108)169-114-96(153)104(173-109-78(118-60(6)133)99(83(140)67(49-124)160-109)168-113-95(152)102(86(143)71(53-128)163-113)171-107-76(116-58(4)131)90(147)81(138)65(47-122)158-107)88(145)73(165-114)56-155-105-77(117-59(5)132)98(82(139)66(48-123)156-105)167-112-94(151)101(85(142)70(52-127)162-112)170-106-75(115-57(3)130)89(146)80(137)64(46-121)157-106/h42,44,62-73,75-114,121-129,135,137-153H,8-41,43,45-56H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b44-42+/t62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC