LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0504AP02

Formula

C₉₀H₁₆₀N₄O₄₂

Exact Mass

Calculate m/z

1969.050726

Sum Composition

Hex(4)-HexNAc(3)-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)

IYMKEUHYPKXPKG-OPDSKHMOSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(106)94-49(50(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-121-86-73(118)71(116)76(57(43-101)129-86)130-88-74(119)79(66(111)54(40-98)126-88)133-84-60(92-47(5)103)77(64(109)52(38-96)124-84)131-89-75(120)80(67(112)55(41-99)127-89)134-85-61(93-48(6)104)78(65(110)53(39-97)125-85)132-90-82(136-87-72(117)70(115)62(107)45(3)122-87)81(68(113)56(42-100)128-90)135-83-59(91-46(4)102)69(114)63(108)51(37-95)123-83/h33,35,45,49-57,59-90,95-101,105,107-120H,7-32,34,36-44H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b35-33+/t45-,49+,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-,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+/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](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