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(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505BQ08

Formula

C₁₁₈H₂₀₇N₅O₅₈

Exact Mass

Calculate m/z

2622.340215

Sum Composition

Hex(7)-HexNAc(4)-Cer 44:2;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)

SDLPMVBYVABRDM-RABYSMQFSA-N

InChi (Click to copy)

InChI=1S/C118H207N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(139)123-61(62(138)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-160-112-94(155)91(152)103(72(54-133)171-112)177-117-96(157)105(82(143)66(48-127)166-117)179-110-77(121-59(5)136)88(149)102(71(53-132)169-110)176-118-98(159)107(84(145)73(172-118)56-161-108-75(119-57(3)134)85(146)99(68(50-129)167-108)174-116-97(158)106(83(144)67(49-128)165-116)181-114-93(154)90(151)80(141)64(46-125)163-114)180-111-78(122-60(6)137)87(148)101(70(52-131)170-111)175-115-95(156)104(81(142)65(47-126)164-115)178-109-76(120-58(4)135)86(147)100(69(51-130)168-109)173-113-92(153)89(150)79(140)63(45-124)162-113/h21-22,41,43,61-73,75-118,124-133,138,140-159H,7-20,23-40,42,44-56H2,1-6H3,(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,123,139)/b22-21-,43-41+/t61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,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+,115-,116-,117-,118-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC