LIPID MAPS

Structure Database (LMSD)

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Common Name

H4(d18:1/16:0)

Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505EO01

Formula

C₁₀₈H₁₈₉N₅O₅₇

Exact Mass

Calculate m/z

2468.20445

Sum Composition

Hex(6)-HexNAc(4)-Fuc-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)

VUHBVPVESFHCCU-MTKLSTFNSA-N

InChi (Click to copy)

InChI=1S/C108H189N5O57/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(127)52(113-64(128)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-149-102-85(145)82(142)93(62(44-122)160-102)165-106-87(147)95(73(133)57(39-117)154-106)168-99-66(110-49(5)124)77(137)91(60(42-120)157-99)164-107-88(148)96(74(134)63(161-107)46-150-98-65(109-48(4)123)75(135)89(58(40-118)156-98)162-104-84(144)80(140)70(130)54(36-114)152-104)169-101-67(111-50(6)125)76(136)90(59(41-119)158-101)163-105-86(146)94(72(132)56(38-116)153-105)167-100-68(112-51(7)126)78(138)92(61(43-121)159-100)166-108-97(81(141)71(131)55(37-115)155-108)170-103-83(143)79(139)69(129)47(3)151-103/h32,34,47,52-63,65-108,114-122,127,129-148H,8-31,33,35-46H2,1-7H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b34-32+/t47-,52+,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]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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC