LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505EC06

Formula

C₁₁₆H₂₀₆N₄O₅₆

Exact Mass

Calculate m/z

2551.339486

Sum Composition

Hex(6)-HexNAc(3)-Fuc(2)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VETDVZZRAYYXDM-BFSHECLGSA-N

InChi (Click to copy)

InChI=1S/C116H206N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(133)120-61(62(132)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-155-109-94(152)90(148)100(70(53-128)166-109)169-113-95(153)101(80(138)65(48-123)160-113)172-107-74(118-59(6)130)84(142)97(68(51-126)164-107)168-114-96(154)102(173-108-75(119-60(7)131)85(143)99(69(52-127)165-108)170-115-104(89(147)79(137)64(47-122)161-115)175-110-91(149)86(144)76(134)56(3)157-110)82(140)71(167-114)55-156-106-73(117-58(5)129)83(141)98(67(50-125)163-106)171-116-105(176-111-92(150)87(145)77(135)57(4)158-111)103(81(139)66(49-124)162-116)174-112-93(151)88(146)78(136)63(46-121)159-112/h42,44,56-57,61-71,73-116,121-128,132,134-154H,8-41,43,45-55H2,1-7H3,(H,117,129)(H,118,130)(H,119,131)(H,120,133)/b44-42+/t56-,57-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+,115+,116+/m1/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]6O[C@H](C)[C@@H](O)[C@@H](O)[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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC