LIPID MAPS

Structure Database (LMSD)

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Common Name

Fuc-GD1b(d18:1/22:0)

Systematic Name

Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601BI04

Formula

C₉₄H₁₆₆N₄O₄₃

Exact Mass

Calculate m/z

2039.092591

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 40:1;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

Main

Classification

String Representations

InChiKey (Click to copy)

FGDCEDCSYKQXKE-WSJMCWDESA-N

InChi (Click to copy)

InChI=1S/C94H166N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(112)98-54(55(108)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-128-87-77(122)75(120)79(62(47-103)132-87)134-89-78(123)84(141-94(92(126)127)42-57(110)66(96-52(5)106)83(140-94)72(117)61(46-102)138-93(91(124)125)41-56(109)65(95-51(4)105)82(139-93)69(114)58(111)43-99)80(63(48-104)133-89)135-86-67(97-53(6)107)81(71(116)60(45-101)130-86)136-90-85(74(119)70(115)59(44-100)131-90)137-88-76(121)73(118)68(113)50(3)129-88/h37,39,50,54-63,65-90,99-104,108-111,113-123H,7-36,38,40-49H2,1-6H3,(H,95,105)(H,96,106)(H,97,107)(H,98,112)(H,124,125)(H,126,127)/b39-37+/t50-,54-,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-,93+,94-/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]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC