LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3(Galβ1-3GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601DR03

Formula

C₉₇H₁₇₁N₅O₄₆

Exact Mass

Calculate m/z

2142.119535

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-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)

NPJKLKGSLNBLLL-IILUZYDWSA-N

InChi (Click to copy)

InChI=1S/C97H171N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-64(118)102-53(54(115)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-133-92-78(128)76(126)81(61(45-108)138-92)141-94-79(129)87(82(62(46-109)139-94)142-90-67(100-51(5)113)84(72(122)59(43-106)135-90)144-93-77(127)75(125)71(121)58(42-105)137-93)146-91-68(101-52(6)114)85(73(123)60(44-107)136-91)145-95-80(130)88(83(63(47-110)140-95)143-89-66(99-50(4)112)74(124)70(120)57(41-104)134-89)148-97(96(131)132)39-55(116)65(98-49(3)111)86(147-97)69(119)56(117)40-103/h35,37,53-63,65-95,103-110,115-117,119-130H,7-34,36,38-48H2,1-6H3,(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,118)(H,131,132)/b37-35+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC