precursor

Showing entry for Jasmonic acid

Identification

PhytoHub ID
PHUB003043
Name
Jasmonic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
210.273
Monoisotopic Mass
210.12559444
Chemical Formula
C12H18O3
IUPAC Name
2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid
InChI Key
ZNJFBWYDHIGLCU-AVDNRZGUNA-N
InChI Identifier
InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2
SMILES
CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
54.37
Refractivity
58.5565
Polarizability
23.187673398164378
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.422383986266191
pKa (strongest acidic)
4.714081549780867
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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