LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504AT02

Formula

C₈₈H₁₅₇N₃O₄₁

Exact Mass

Calculate m/z

1912.029262

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 36:1;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

Classification

String Representations

InChiKey (Click to copy)

CHFXPSURYZYEEL-SOMNOIGFSA-N

InChi (Click to copy)

InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)68(111)75(54(41-96)125-83)126-86-72(115)79(63(106)51(38-93)120-86)131-82-58(90-47(6)99)77(76(55(42-97)124-82)128-84-69(112)65(108)59(102)44(3)118-84)129-87-73(116)78(62(105)52(39-94)121-87)130-81-57(89-46(5)98)64(107)74(53(40-95)123-81)127-88-80(67(110)61(104)50(37-92)122-88)132-85-70(113)66(109)60(103)45(4)119-85/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44-,45-,48+,49-,50-,51-,52-,53-,54-,55-,57-,58-,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-,85-,86+,87+,88+/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](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@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC