LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0504BH05

Formula

C₉₈H₁₇₅N₅O₄₃

Exact Mass

Calculate m/z

2110.16609

Sum Composition

Hex(4)-HexNAc(4)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VUWXLAAQFHOPFS-VUZSZBBCSA-N

InChi (Click to copy)

InChI=1S/C98H175N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(116)103-56(57(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-131-95-81(127)80(126)85(64(49-110)139-95)141-96-82(128)89(76(122)62(47-108)137-96)145-93-70(102-55(6)114)87(74(120)61(46-107)135-93)143-98-84(130)90(77(123)65(140-98)51-132-91-67(99-52(3)111)78(124)71(117)58(43-104)133-91)146-94-69(101-54(5)113)86(73(119)60(45-106)136-94)142-97-83(129)88(75(121)63(48-109)138-97)144-92-68(100-53(4)112)79(125)72(118)59(44-105)134-92/h39,41,56-65,67-98,104-110,115,117-130H,7-38,40,42-51H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b41-39+/t56-,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-/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]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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC