LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505AY01

Formula

C₁₀₈H₁₈₉N₅O₅₆

Exact Mass

Calculate m/z

2452.209535

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JITGEDFWMYQIBH-BLEOAPRYSA-N

InChi (Click to copy)

InChI=1S/C108H189N5O56/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54(127)53(113-64(128)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)46-148-102-85(145)82(142)90(63(45-122)159-102)161-106-87(147)93(74(134)58(40-117)154-106)165-99-66(110-50(6)124)78(138)88(61(43-120)157-99)160-105-86(146)92(73(133)57(39-116)153-105)164-100-67(111-51(7)125)79(139)89(62(44-121)158-100)162-107-96(168-103-83(143)80(140)69(129)47(3)149-103)95(76(136)59(41-118)155-107)167-101-68(112-52(8)126)91(72(132)56(38-115)152-101)163-108-97(169-104-84(144)81(141)70(130)48(4)150-104)94(75(135)60(42-119)156-108)166-98-65(109-49(5)123)77(137)71(131)55(37-114)151-98/h33,35,47-48,53-63,65-108,114-122,127,129-147H,9-32,34,36-46H2,1-8H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b35-33+/t47-,48-,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](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](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[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