LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0502AU02

Formula

C₆₆H₁₂₁NO₂₇

Exact Mass

Calculate m/z

1359.812604

Sum Composition

Hex(4)-Fuc-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)

XXDSAQUQSXFMQA-QGQZYLILSA-N

InChi (Click to copy)

InChI=1S/C66H121NO27/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(73)67-40(41(72)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-85-62-55(82)52(79)58(44(36-70)89-62)91-64-56(83)53(80)59(45(37-71)90-64)92-65-57(84)60(49(76)43(35-69)87-65)93-66-61(51(78)48(75)42(34-68)88-66)94-63-54(81)50(77)47(74)39(3)86-63/h30,32,39-45,47-66,68-72,74-84H,4-29,31,33-38H2,1-3H3,(H,67,73)/b32-30+/t39-,40+,41-,42-,43-,44-,45-,47-,48+,49+,50-,51+,52-,53-,54+,55-,56-,57-,58-,59+,60+,61-,62-,63-,64+,65-,66-/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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC