Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103050001
Common Name(S)-(+)-Abscisic acid (W)
Systematic Name-
Synonyms-
Exact Mass
264.1362 (neutral)    Calculate m/z:
FormulaC15H20O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Cyclofarnesane sesquiterpenoids [PR010305]
PubChem CID5702609
HMDB IDHMDB0035140
CHEBI ID18743
InChIKeyJLIDBLDQVAYHNE-IBPUIESWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9
H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
SMILESC1(=O)C=C(C)[C@](O)(/C=C/C(/C)=C/C(=O)O)C(C)(C)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings1Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
277.66Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.54Molar
Refractivity
73.16