LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505BU02

Formula

C₁₃₆H₂₃₆N₆O₇₈

Exact Mass

Calculate m/z

3201.468514

Sum Composition

Hex(10)-HexNAc(5)-Cer 36:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RMIFGRCEOKRUEB-XDRRGFNVSA-N

InChi (Click to copy)

InChI=1S/C136H236N6O78/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-76(162)142-59(60(161)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)51-191-127-103(184)99(180)115(73(50-155)206-127)214-134-104(185)116(85(166)64(41-146)200-134)215-124-79(139-56(5)158)94(175)113(71(48-153)203-124)212-135-109(190)121(90(171)75(207-135)53-193-123-78(138-55(4)157)92(173)111(69(46-151)202-123)210-132-106(187)118(87(168)66(43-148)198-132)219-129-101(182)97(178)83(164)62(39-144)195-129)217-126-81(141-58(7)160)95(176)114(72(49-154)205-126)213-136-108(189)120(216-125-80(140-57(6)159)93(174)112(70(47-152)204-125)211-133-107(188)119(88(169)67(44-149)199-133)220-130-102(183)98(179)84(165)63(40-145)196-130)89(170)74(208-136)52-192-122-77(137-54(3)156)91(172)110(68(45-150)201-122)209-131-105(186)117(86(167)65(42-147)197-131)218-128-100(181)96(177)82(163)61(38-143)194-128/h34,36,59-75,77-136,143-155,161,163-190H,8-33,35,37-53H2,1-7H3,(H,137,156)(H,138,157)(H,139,158)(H,140,159)(H,141,160)(H,142,162)/b36-34+/t59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,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+,115+,116-,117-,118-,119-,120-,121-,122+,123+,124-,125-,126-,127+,128+,129+,130+,131-,132-,133-,134-,135-,136-/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]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](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC