LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

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

Synonyms

LM ID

LMSP0504BH01

Formula

C₉₀H₁₅₉N₅O₄₃

Exact Mass

Calculate m/z

1998.04089

Sum Composition

Hex(4)-HexNAc(4)-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)

VVQURJLIKUSLNV-BLDYZPGOSA-N

InChi (Click to copy)

InChI=1S/C90H159N5O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(107)48(95-58(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-123-87-73(119)72(118)77(56(41-102)131-87)133-88-74(120)81(68(114)54(39-100)129-88)137-85-62(94-47(6)106)79(66(112)53(38-99)127-85)135-90-76(122)82(69(115)57(132-90)43-124-83-59(91-44(3)103)70(116)63(109)50(35-96)125-83)138-86-61(93-46(5)105)78(65(111)52(37-98)128-86)134-89-75(121)80(67(113)55(40-101)130-89)136-84-60(92-45(4)104)71(117)64(110)51(36-97)126-84/h31,33,48-57,59-90,96-102,107,109-122H,7-30,32,34-43H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,108)/b33-31+/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,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-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC