LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504AO08

Formula

C₉₂H₁₆₄N₄O₃₈

Exact Mass

Calculate m/z

1933.102366

Sum Composition

Hex(4)-HexNAc(3)-Cer 44:2;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

Classification

String Representations

InChiKey (Click to copy)

LFFDBHBLEMGBTA-SKESCCICSA-N

InChi (Click to copy)

InChI=1S/C92H164N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(108)96-55(56(107)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-121-89-76(117)75(116)80(63(50-103)128-89)129-90-77(118)84(72(113)60(47-100)125-90)133-87-66(94-53(4)105)82(70(111)58(45-98)123-87)131-92-79(120)85(73(114)62(49-102)127-92)134-88-67(95-54(5)106)81(69(110)59(46-99)124-88)130-91-78(119)83(71(112)61(48-101)126-91)132-86-65(93-52(3)104)74(115)68(109)57(44-97)122-86/h20-21,40,42,55-63,65-92,97-103,107,109-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b21-20-,42-40+/t55-,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-/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](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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC