LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-3GalNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601CZ05

Formula

C₉₃H₁₆₆N₄O₄₀

Exact Mass

Calculate m/z

1979.107846

Sum Composition

Hex(3)-HexNAc(2)-Fuc-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BQNCDBPRHMROHJ-HRZXPSGASA-N

InChi (Click to copy)

InChI=1S/C93H166N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(110)97-55(56(107)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-124-88-76(119)74(117)79(62(48-102)129-88)131-91-78(121)85(137-93(92(122)123)43-57(108)65(94-52(4)104)83(136-93)69(112)58(109)44-98)80(63(49-103)130-91)132-86-66(95-53(5)105)82(71(114)59(45-99)126-86)134-90-77(120)84(72(115)61(47-101)128-90)135-87-67(96-54(6)106)81(70(113)60(46-100)127-87)133-89-75(118)73(116)68(111)51(3)125-89/h39,41,51,55-63,65-91,98-103,107-109,111-121H,7-38,40,42-50H2,1-6H3,(H,94,104)(H,95,105)(H,96,106)(H,97,110)(H,122,123)/b41-39+/t51-,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+/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]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](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](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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC