LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601DM07

Formula

C₉₃H₁₆₄N₄O₄₀

Exact Mass

Calculate m/z

1977.092196

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

FAIBVKOTPGWNFA-MIRLOKDLSA-N

InChi (Click to copy)

InChI=1S/C93H164N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(109)97-55(56(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-124-88-77(119)75(117)80(61(47-101)130-88)132-90-78(120)84(72(114)63(131-90)50-125-86-66(95-53(5)104)73(115)70(112)59(45-99)127-86)135-87-67(96-54(6)105)83(81(62(48-102)129-87)133-89-76(118)74(116)68(110)51(3)126-89)134-91-79(121)85(71(113)60(46-100)128-91)137-93(92(122)123)43-57(107)65(94-52(4)103)82(136-93)69(111)58(108)44-98/h21-22,39,41,51,55-63,65-91,98-102,106-108,110-121H,7-20,23-38,40,42-50H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,122,123)/b22-21-,41-39+/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC