LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504BF02

Formula

C₉₈H₁₇₃N₅O₄₇

Exact Mass

Calculate m/z

2172.1301

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

AKXGNZUFYDPHFU-KYHLTSDXSA-N

InChi (Click to copy)

InChI=1S/C98H173N5O47/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-62(116)103-52(53(115)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)45-133-94-80(130)78(128)83(60(44-110)142-94)144-96-81(131)86(72(122)58(42-108)140-96)147-92-65(101-50(6)113)84(70(120)56(40-106)138-92)145-97-82(132)87(74(124)61(143-97)46-134-90-63(99-48(4)111)75(125)68(118)54(38-104)136-90)148-93-66(102-51(7)114)85(71(121)57(41-107)139-93)146-98-89(150-95-79(129)77(127)67(117)47(3)135-95)88(73(123)59(43-109)141-98)149-91-64(100-49(5)112)76(126)69(119)55(39-105)137-91/h34,36,47,52-61,63-98,104-110,115,117-132H,8-33,35,37-46H2,1-7H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,116)/b36-34+/t47-,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+/m1/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]6O[C@H](C)[C@@H](O)[C@@H](O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC