LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0503AI03

Formula

C₇₀H₁₂₈N₂O₂₇

Exact Mass

Calculate m/z

1428.870453

Sum Composition

Hex(3)-HexNAc-Fuc-Cer 38:1;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)

MVURPRRRYMOYFP-BKIOWYQDSA-N

InChi (Click to copy)

InChI=1S/C70H128N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(79)72-44(45(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-90-67-60(88)57(85)63(48(39-75)94-67)97-69-61(89)58(86)62(49(40-76)95-69)96-66-51(71-43(4)77)64(54(82)47(38-74)92-66)98-70-65(56(84)53(81)46(37-73)93-70)99-68-59(87)55(83)52(80)42(3)91-68/h33,35,42,44-49,51-70,73-76,78,80-89H,5-32,34,36-41H2,1-4H3,(H,71,77)(H,72,79)/b35-33+/t42-,44+,45-,46-,47-,48-,49-,51-,52-,53+,54+,55-,56+,57-,58-,59+,60-,61-,62+,63-,64-,65-,66+,67-,68-,69+,70+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC