LIPID MAPS

Structure Database (LMSD)

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Common Name

Fuc-GD1b(d18:1/16:0)

Systematic Name

Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601BI01

Formula

C₈₈H₁₅₄N₄O₄₃

Exact Mass

Calculate m/z

1954.998691

Sum Composition

Hex(3)-HexNAc-Fuc-NeuAc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VSBHJYCJXXLUSG-XJWYAGHYSA-N

InChi (Click to copy)

InChI=1S/C88H154N4O43/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(102)48(92-58(106)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-122-81-71(116)69(114)73(56(41-97)126-81)128-83-72(117)78(135-88(86(120)121)36-51(104)60(90-46(5)100)77(134-88)66(111)55(40-96)132-87(85(118)119)35-50(103)59(89-45(4)99)76(133-87)63(108)52(105)37-93)74(57(42-98)127-83)129-80-61(91-47(6)101)75(65(110)54(39-95)124-80)130-84-79(68(113)64(109)53(38-94)125-84)131-82-70(115)67(112)62(107)44(3)123-82/h31,33,44,48-57,59-84,93-98,102-105,107-117H,7-30,32,34-43H2,1-6H3,(H,89,99)(H,90,100)(H,91,101)(H,92,106)(H,118,119)(H,120,121)/b33-31+/t44-,48-,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-,87+,88-/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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC