LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505BQ02

Formula

C₁₁₀H₁₉₃N₅O₅₈

Exact Mass

Calculate m/z

2512.230665

Sum Composition

Hex(7)-HexNAc(4)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

UCKXYWWMCTVDCA-SATMAWDESA-N

InChi (Click to copy)

InChI=1S/C110H193N5O58/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(131)115-53(54(130)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-152-104-86(147)83(144)95(64(46-125)163-104)169-109-88(149)97(74(135)58(40-119)158-109)171-102-69(113-51(5)128)80(141)94(63(45-124)161-102)168-110-90(151)99(76(137)65(164-110)48-153-100-67(111-49(3)126)77(138)91(60(42-121)159-100)166-108-89(150)98(75(136)59(41-120)157-108)173-106-85(146)82(143)72(133)56(38-117)155-106)172-103-70(114-52(6)129)79(140)93(62(44-123)162-103)167-107-87(148)96(73(134)57(39-118)156-107)170-101-68(112-50(4)127)78(139)92(61(43-122)160-101)165-105-84(145)81(142)71(132)55(37-116)154-105/h33,35,53-65,67-110,116-125,130,132-151H,7-32,34,36-48H2,1-6H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,131)/b35-33+/t53-,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-/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]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