LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601CP04

Formula

C₉₃H₁₆₅N₅O₄₁

Exact Mass

Calculate m/z

2008.09801

Sum Composition

Hex(3)-HexNAc(3)-NeuAc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

AZYJAYOUDNKUHI-FRLJYGEPSA-N

InChi (Click to copy)

InChI=1S/C93H165N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(113)98-54(55(110)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-126-89-76(121)75(120)79(62(47-104)131-89)133-91-78(123)85(139-93(92(124)125)41-56(111)65(94-50(3)106)83(138-93)69(114)57(112)42-99)80(63(48-105)132-91)134-87-68(97-53(6)109)82(72(117)60(45-102)128-87)136-90-77(122)84(73(118)61(46-103)130-90)137-88-67(96-52(5)108)81(71(116)59(44-101)129-88)135-86-66(95-51(4)107)74(119)70(115)58(43-100)127-86/h37,39,54-63,65-91,99-105,110-112,114-123H,7-36,38,40-49H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,113)(H,124,125)/b39-37+/t54-,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-,93-/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]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC