LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601EP03

Formula

C₉₇H₁₇₁N₅O₄₇

Exact Mass

Calculate m/z

2158.11445

Sum Composition

Hex(4)-HexNAc(3)-NeuGc-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)

RLKGJXGBGBIPIS-GPZASOKHSA-N

InChi (Click to copy)

InChI=1S/C97H171N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-63(117)101-52(53(114)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-134-92-78(128)77(127)84(61(45-109)141-92)145-93-79(129)86(71(121)57(41-105)137-93)146-90-67(99-50(4)112)75(125)82(59(43-107)139-90)143-94-80(130)87(73(123)62(142-94)48-135-89-66(98-49(3)111)74(124)70(120)56(40-104)136-89)147-91-68(100-51(5)113)76(126)83(60(44-108)140-91)144-95-81(131)88(72(122)58(42-106)138-95)149-97(96(132)133)38-54(115)65(102-64(118)46-110)85(148-97)69(119)55(116)39-103/h34,36,52-62,65-95,103-110,114-116,119-131H,6-33,35,37-48H2,1-5H3,(H,98,111)(H,99,112)(H,100,113)(H,101,117)(H,102,118)(H,132,133)/b36-34+/t52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,62+,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-,97-/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]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]6O[C@H](CO)[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)[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