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(d18:1/16:0)

Synonyms

LM ID

LMSP0505EC01

Formula

C₁₀₆H₁₈₆N₄O₅₆

Exact Mass

Calculate m/z

2411.182986

Sum Composition

Hex(6)-HexNAc(3)-Fuc(2)-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)

JWFLPSNQXUQCDA-USVHOTEUSA-N

InChi (Click to copy)

InChI=1S/C106H186N4O56/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(122)51(110-62(123)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-145-99-84(142)80(138)90(60(43-118)156-99)159-103-85(143)91(70(128)55(38-113)150-103)162-97-64(108-49(6)120)74(132)87(58(41-116)154-97)158-104-86(144)92(163-98-65(109-50(7)121)75(133)89(59(42-117)155-98)160-105-94(79(137)69(127)54(37-112)151-105)165-100-81(139)76(134)66(124)46(3)147-100)72(130)61(157-104)45-146-96-63(107-48(5)119)73(131)88(57(40-115)153-96)161-106-95(166-101-82(140)77(135)67(125)47(4)148-101)93(71(129)56(39-114)152-106)164-102-83(141)78(136)68(126)53(36-111)149-102/h32,34,46-47,51-61,63-106,111-118,122,124-144H,8-31,33,35-45H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,123)/b34-32+/t46-,47-,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,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+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC