LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0503AI04

Formula

C₇₂H₁₃₂N₂O₂₇

Exact Mass

Calculate m/z

1456.901753

Sum Composition

Hex(3)-HexNAc-Fuc-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

Classification

String Representations

InChiKey (Click to copy)

UYPRNWQSRNWABU-ADFGTJFXSA-N

InChi (Click to copy)

InChI=1S/C72H132N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(81)74-46(47(80)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-92-69-62(90)59(87)65(50(41-77)96-69)99-71-63(91)60(88)64(51(42-78)97-71)98-68-53(73-45(4)79)66(56(84)49(40-76)94-68)100-72-67(58(86)55(83)48(39-75)95-72)101-70-61(89)57(85)54(82)44(3)93-70/h35,37,44,46-51,53-72,75-78,80,82-91H,5-34,36,38-43H2,1-4H3,(H,73,79)(H,74,81)/b37-35+/t44-,46+,47-,48-,49-,50-,51-,53-,54-,55+,56+,57-,58+,59-,60-,61+,62-,63-,64+,65-,66-,67-,68+,69-,70-,71+,72+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC