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(d18:1/18:0)

Synonyms

LM ID

LMSP0505EC02

Formula

C₁₀₈H₁₉₀N₄O₅₆

Exact Mass

Calculate m/z

2439.214286

Sum Composition

Hex(6)-HexNAc(3)-Fuc(2)-Cer 36:1;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)

JVRIJRSMMORMPT-RIILMPIJSA-N

InChi (Click to copy)

InChI=1S/C108H190N4O56/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(125)112-53(54(124)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)46-147-101-86(144)82(140)92(62(45-120)158-101)161-105-87(145)93(72(130)57(40-115)152-105)164-99-66(110-51(6)122)76(134)89(60(43-118)156-99)160-106-88(146)94(165-100-67(111-52(7)123)77(135)91(61(44-119)157-100)162-107-96(81(139)71(129)56(39-114)153-107)167-102-83(141)78(136)68(126)48(3)149-102)74(132)63(159-106)47-148-98-65(109-50(5)121)75(133)90(59(42-117)155-98)163-108-97(168-103-84(142)79(137)69(127)49(4)150-103)95(73(131)58(41-116)154-108)166-104-85(143)80(138)70(128)55(38-113)151-104/h34,36,48-49,53-63,65-108,113-120,124,126-146H,8-33,35,37-47H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b36-34+/t48-,49-,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+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC