LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0503AN04

Formula

C₆₈H₁₂₅N₃O₂₃

Exact Mass

Calculate m/z

1351.870392

Sum Composition

Hex(2)-HexNAc(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

Classification

String Representations

InChiKey (Click to copy)

JOWHWTUCXBCJDL-RXJJFLEFSA-N

InChi (Click to copy)

InChI=1S/C68H125N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(79)71-46(47(78)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-87-67-60(85)59(84)62(50(41-74)90-67)92-68-61(86)64(94-66-54(70-45(4)77)58(83)56(81)49(40-73)89-66)63(51(42-75)91-68)93-65-53(69-44(3)76)57(82)55(80)48(39-72)88-65/h35,37,46-51,53-68,72-75,78,80-86H,5-34,36,38-43H2,1-4H3,(H,69,76)(H,70,77)(H,71,79)/b37-35+/t46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65-,66-,67+,68-/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](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC