LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuGcα2-8NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601AG02

Formula

C₉₀H₁₅₈N₄O₄₆

Exact Mass

Calculate m/z

2031.014736

Sum Composition

Hex(4)-HexNAc-NeuGc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

NLMLXRXIUDBFTL-OGUMPIEJSA-N

InChi (Click to copy)

InChI=1S/C90H158N4O46/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-58(109)92-47(48(105)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)45-127-83-71(119)69(117)75(56(41-100)131-83)133-84-72(120)70(118)76(57(42-101)132-84)134-85-73(121)80(66(114)53(38-97)129-85)136-82-63(91-46(3)104)77(65(113)52(37-96)128-82)135-86-74(122)81(67(115)54(39-98)130-86)140-90(88(125)126)35-50(107)62(94-60(111)44-103)79(139-90)68(116)55(40-99)137-89(87(123)124)34-49(106)61(93-59(110)43-102)78(138-89)64(112)51(108)36-95/h30,32,47-57,61-86,95-103,105-108,112-122H,4-29,31,33-45H2,1-3H3,(H,91,104)(H,92,109)(H,93,110)(H,94,111)(H,123,124)(H,125,126)/b32-30+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,57+,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-,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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC