LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504BP04

Formula

C₁₁₄H₂₀₁N₅O₅₆

Exact Mass

Calculate m/z

2536.303435

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-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)

OQVPKQCQKGEGDU-DICSSDDSSA-N

InChi (Click to copy)

InChI=1S/C114H201N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-70(133)119-59(60(132)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-154-108-92(151)89(148)96(68(50-127)165-108)167-111-93(152)99(81(140)65(47-124)161-111)171-106-73(117-57(7)130)97(79(138)63(45-122)159-106)169-112-94(153)100(83(142)69(166-112)52-155-104-72(116-56(6)129)85(144)95(67(49-126)164-104)168-113-102(88(147)78(137)62(44-121)162-113)174-109-90(149)86(145)75(134)53(3)156-109)172-107-74(118-58(8)131)98(80(139)64(46-123)160-107)170-114-103(175-110-91(150)87(146)76(135)54(4)157-110)101(82(141)66(48-125)163-114)173-105-71(115-55(5)128)84(143)77(136)61(43-120)158-105/h39,41,53-54,59-69,71-114,120-127,132,134-153H,9-38,40,42-52H2,1-8H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,133)/b41-39+/t53-,54-,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+/m1/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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](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]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC