LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505BV03

Formula

C₉₈H₁₇₄N₄O₄₈

Exact Mass

Calculate m/z

2175.129766

Sum Composition

Hex(6)-HexNAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

HRZCXPQMSDAKOU-GVVQFOTOSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(116)102-51(52(115)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-133-93-77(128)75(126)85(61(46-111)142-93)146-98-80(131)88(69(120)56(41-106)138-98)149-92-64(100-49(4)113)72(123)83(59(44-109)140-92)144-96-78(129)86(67(118)54(39-104)136-96)147-90-63(99-48(3)112)71(122)82(58(43-108)139-90)143-95-79(130)87(68(119)55(40-105)135-95)148-91-65(101-50(5)114)73(124)84(60(45-110)141-91)145-97-81(132)89(70(121)57(42-107)137-97)150-94-76(127)74(125)66(117)53(38-103)134-94/h34,36,51-61,63-98,103-111,115,117-132H,6-33,35,37-47H2,1-5H3,(H,99,112)(H,100,113)(H,101,114)(H,102,116)/b36-34+/t51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,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-,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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[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]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC