LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504AZ08

Formula

C₁₁₀H₁₉₄N₄O₅₁

Exact Mass

Calculate m/z

2387.271011

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VNHBMMUKRZECBQ-KBVHOYNJSA-N

InChi (Click to copy)

InChI=1S/C110H194N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(126)114-60(61(125)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)53-146-104-90(143)87(140)93(68(52-121)156-104)158-107-91(144)97(81(134)67(51-120)153-107)162-102-72(112-58(6)123)95(79(132)65(49-118)151-102)159-108-92(145)98(163-103-73(113-59(7)124)96(80(133)66(50-119)152-103)161-110-100(86(139)77(130)63(47-116)155-110)165-106-89(142)84(137)75(128)56(4)149-106)82(135)69(157-108)54-147-101-71(111-57(5)122)94(78(131)64(48-117)150-101)160-109-99(85(138)76(129)62(46-115)154-109)164-105-88(141)83(136)74(127)55(3)148-105/h22-23,42,44,55-56,60-69,71-110,115-121,125,127-145H,8-21,24-41,43,45-54H2,1-7H3,(H,111,122)(H,112,123)(H,113,124)(H,114,126)/b23-22-,44-42+/t55-,56-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[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]5NC(=O)C)[C@H]4O)[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