LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504BP01

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

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

PDEFUUOGFFVMPB-VCRCIMMLSA-N

InChi (Click to copy)

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