LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BR01

Formula

C₁₁₄H₁₉₉N₅O₆₃

Exact Mass

Calculate m/z

2646.25219

Sum Composition

Hex(8)-HexNAc(4)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QIWJHMTYPJWUIK-LBYLZDALSA-N

InChi (Click to copy)

InChI=1S/C114H199N5O63/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(135)52(119-66(136)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)46-159-107-87(153)84(150)97(64(45-130)171-107)177-113-89(155)99(74(140)57(38-123)166-113)179-105-69(117-50(5)133)81(147)96(63(44-129)169-105)176-114-92(158)102(77(143)65(172-114)47-160-103-67(115-48(3)131)78(144)93(60(41-126)167-103)173-111-90(156)100(75(141)58(39-124)164-111)181-108-85(151)82(148)71(137)54(35-120)161-108)180-106-70(118-51(6)134)80(146)94(62(43-128)170-106)174-110-88(154)98(73(139)56(37-122)163-110)178-104-68(116-49(4)132)79(145)95(61(42-127)168-104)175-112-91(157)101(76(142)59(40-125)165-112)182-109-86(152)83(149)72(138)55(36-121)162-109/h31,33,52-65,67-114,120-130,135,137-158H,7-30,32,34-47H2,1-6H3,(H,115,131)(H,116,132)(H,117,133)(H,118,134)(H,119,136)/b33-31+/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,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-,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]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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC