LIPID MAPS

Structure Database (LMSD)

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Common Name

Fuc-GD1b(d18:1/26:1(17Z))

Systematic Name

Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BI08

Formula

C₉₈H₁₇₂N₄O₄₃

Exact Mass

Calculate m/z

2093.139541

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 44:2;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)

GDHKUXBSADIAQI-CRVWQMMUSA-N

InChi (Click to copy)

InChI=1S/C98H172N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(116)102-58(59(112)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-132-91-81(126)79(124)83(66(51-107)136-91)138-93-82(127)88(145-98(96(130)131)46-61(114)70(100-56(5)110)87(144-98)76(121)65(50-106)142-97(95(128)129)45-60(113)69(99-55(4)109)86(143-97)73(118)62(115)47-103)84(67(52-108)137-93)139-90-71(101-57(6)111)85(75(120)64(49-105)134-90)140-94-89(78(123)74(119)63(48-104)135-94)141-92-80(125)77(122)72(117)54(3)133-92/h21-22,41,43,54,58-67,69-94,103-108,112-115,117-127H,7-20,23-40,42,44-53H2,1-6H3,(H,99,109)(H,100,110)(H,101,111)(H,102,116)(H,128,129)(H,130,131)/b22-21-,43-41+/t54-,58-,59+,60-,61-,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80-,81+,82+,83+,84-,85+,86+,87+,88+,89+,90-,91+,92+,93-,94-,97+,98-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC