Structure Database (LMSD)

O OH O
Common Name
1'-deoxyabscisic acid
Systematic Name
3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-2Z,4E-pentadienoic acid
Synonyms
LM ID
LMPR0103050013
Formula
C15H20O3
Exact Mass
Calculate m/z
248.141245
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Cyclofarnesane sesquiterpenoids [PR010305]

String Representations

InChiKey (Click to copy)
FCRACOPGPMPSHN-LXGGSRJLSA-N
InChi (Click to copy)
InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
SMILES (Click to copy)
C(/C1C(C)(C)CC(=O)C=C1C)=C\C(\C)=C/C(O)=O

References

Other Databases

CHEBI ID
18844
PubChem CID
50909797

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 268.87
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.14
Molar Refractivity 71.18

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Updated at
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