LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505CT02

Formula

C₁₀₄H₁₈₃N₅O₅₂

Exact Mass

Calculate m/z

2334.182925

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 36:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JWFVFGODMHZYCC-SIZMZHMKSA-N

InChi (Click to copy)

InChI=1S/C104H183N5O52/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-64(124)109-53(54(123)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-142-99-82(138)80(136)89(63(46-118)152-99)155-103-85(141)92(73(129)58(41-113)147-103)159-97-67(107-51(6)121)77(133)87(61(44-116)150-97)153-101-83(139)90(71(127)56(39-111)145-101)157-96-66(106-50(5)120)76(132)86(60(43-115)149-96)154-102-84(140)91(72(128)57(40-112)146-102)158-98-68(108-52(7)122)78(134)88(62(45-117)151-98)156-104-94(161-100-81(137)79(135)69(125)48(3)143-100)93(74(130)59(42-114)148-104)160-95-65(105-49(4)119)75(131)70(126)55(38-110)144-95/h34,36,48,53-63,65-104,110-118,123,125-141H,8-33,35,37-47H2,1-7H3,(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,124)/b36-34+/t48-,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+/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]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](O)[C@H]7NC(=O)C)[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