LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504BI04

Formula

C₁₀₂H₁₈₁N₅O₄₈

Exact Mass

Calculate m/z

2244.187615

Sum Composition

Hex(5)-HexNAc(4)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

STFBGUHZSRSSPZ-ITZBSDOESA-N

InChi (Click to copy)

InChI=1S/C102H181N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(121)107-55(56(120)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-138-98-83(134)81(132)87(64(48-115)147-98)149-100-84(135)92(77(128)62(46-113)145-100)154-96-70(106-54(6)119)90(75(126)61(45-112)142-96)152-102-86(137)93(78(129)65(148-102)50-139-94-68(104-52(4)117)88(73(124)59(43-110)140-94)150-99-82(133)80(131)72(123)58(42-109)144-99)155-97-69(105-53(5)118)89(74(125)60(44-111)143-97)151-101-85(136)91(76(127)63(47-114)146-101)153-95-67(103-51(3)116)79(130)71(122)57(41-108)141-95/h37,39,55-65,67-102,108-115,120,122-137H,7-36,38,40-50H2,1-6H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,121)/b39-37+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,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-/m0/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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC