LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505BX03

Formula

C₁₁₂H₁₉₇N₅O₅₈

Exact Mass

Calculate m/z

2540.261965

Sum Composition

Hex(7)-HexNAc(4)-Cer 38:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

IAFRWOJCQPEAGI-FOPYVQFISA-N

InChi (Click to copy)

InChI=1S/C112H197N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(133)117-55(56(132)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-154-106-88(149)85(146)97(66(48-127)165-106)171-111-90(151)99(76(137)60(42-121)160-111)173-103-70(114-52(4)129)80(141)94(63(45-124)162-103)168-109-89(150)98(75(136)59(41-120)158-109)172-104-71(115-53(5)130)82(143)96(65(47-126)163-104)170-112-92(153)101(78(139)67(166-112)50-155-102-69(113-51(3)128)79(140)93(62(44-123)161-102)167-107-86(147)83(144)73(134)57(39-118)156-107)174-105-72(116-54(6)131)81(142)95(64(46-125)164-105)169-110-91(152)100(77(138)61(43-122)159-110)175-108-87(148)84(145)74(135)58(40-119)157-108/h35,37,55-67,69-112,118-127,132,134-153H,7-34,36,38-50H2,1-6H3,(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,133)/b37-35+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,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-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC