LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0505BX01

Formula

C₁₀₈H₁₈₉N₅O₅₈

Exact Mass

Calculate m/z

2484.199365

Sum Composition

Hex(7)-HexNAc(4)-Cer 34:1;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)

FMVCRGXTFKGFPP-ULIBSUDWSA-N

InChi (Click to copy)

InChI=1S/C108H189N5O58/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(128)51(113-64(129)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-150-102-84(145)81(142)93(62(44-123)161-102)167-107-86(147)95(72(133)56(38-117)156-107)169-99-66(110-48(4)125)76(137)90(59(41-120)158-99)164-105-85(146)94(71(132)55(37-116)154-105)168-100-67(111-49(5)126)78(139)92(61(43-122)159-100)166-108-88(149)97(74(135)63(162-108)46-151-98-65(109-47(3)124)75(136)89(58(40-119)157-98)163-103-82(143)79(140)69(130)53(35-114)152-103)170-101-68(112-50(6)127)77(138)91(60(42-121)160-101)165-106-87(148)96(73(134)57(39-118)155-106)171-104-83(144)80(141)70(131)54(36-115)153-104/h31,33,51-63,65-108,114-123,128,130-149H,7-30,32,34-46H2,1-6H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,129)/b33-31+/t51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,65+,66+,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-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC