LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505BP08

Formula

C₁₁₂H₁₉₇N₅O₅₃

Exact Mass

Calculate m/z

2460.28739

Sum Composition

Hex(6)-HexNAc(4)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PBDSAUIAHMTUSR-GJTAQMNGSA-N

InChi (Click to copy)

InChI=1S/C112H197N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(132)117-60(61(131)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-151-107-90(146)88(144)98(70(53-126)161-107)166-111-92(148)100(80(136)65(48-121)157-111)168-105-75(115-58(5)129)86(142)97(69(52-125)159-105)165-112-94(150)102(169-106-76(116-59(6)130)85(141)96(68(51-124)160-106)164-109-91(147)99(79(135)64(47-120)155-109)167-104-73(113-56(3)127)83(139)77(133)62(45-118)153-104)82(138)71(162-112)55-152-103-74(114-57(4)128)84(140)95(67(50-123)158-103)163-110-93(149)101(81(137)66(49-122)156-110)170-108-89(145)87(143)78(134)63(46-119)154-108/h21-22,41,43,60-71,73-112,118-126,131,133-150H,7-20,23-40,42,44-55H2,1-6H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b22-21-,43-41+/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]7O)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC