LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504BI01

Formula

C₉₆H₁₆₉N₅O₄₈

Exact Mass

Calculate m/z

2160.093715

Sum Composition

Hex(5)-HexNAc(4)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DBVKOHQMZNHPGM-KTDNRIEMSA-N

InChi (Click to copy)

InChI=1S/C96H169N5O48/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(114)49(101-60(115)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-132-92-77(128)75(126)81(58(42-109)141-92)143-94-78(129)86(71(122)56(40-107)139-94)148-90-64(100-48(6)113)84(69(120)55(39-106)136-90)146-96-80(131)87(72(123)59(142-96)44-133-88-62(98-46(4)111)82(67(118)53(37-104)134-88)144-93-76(127)74(125)66(117)52(36-103)138-93)149-91-63(99-47(5)112)83(68(119)54(38-105)137-91)145-95-79(130)85(70(121)57(41-108)140-95)147-89-61(97-45(3)110)73(124)65(116)51(35-102)135-89/h31,33,49-59,61-96,102-109,114,116-131H,7-30,32,34-44H2,1-6H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,115)/b33-31+/t49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,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-,87-,88+,89+,90-,91-,92+,93-,94-,95-,96-/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](O[C@@H]4O[C@H](CO[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]6O)[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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC