LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0504AO05

Formula

C₉₀H₁₆₂N₄O₃₈

Exact Mass

Calculate m/z

1907.086716

Sum Composition

Hex(4)-HexNAc(3)-Cer 42:1;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

Classification

String Representations

InChiKey (Click to copy)

CQOZOAZPPFCOHZ-ZYQWOYFZSA-N

InChi (Click to copy)

InChI=1S/C90H162N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(105)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-119-87-74(115)73(114)78(61(48-101)126-87)127-88-75(116)82(70(111)58(45-98)123-88)131-85-64(92-51(4)103)80(68(109)56(43-96)121-85)129-90-77(118)83(71(112)60(47-100)125-90)132-86-65(93-52(5)104)79(67(108)57(44-97)122-86)128-89-76(117)81(69(110)59(46-99)124-89)130-84-63(91-50(3)102)72(113)66(107)55(42-95)120-84/h38,40,53-61,63-90,95-101,105,107-118H,6-37,39,41-49H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b40-38+/t53-,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-/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC