Identification

PhytoHub ID
PHUB001006
Name
Myrcene (3-Hydroxy, 10-carboxylic acid)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
184.235
Monoisotopic Mass
184.109944375
Chemical Formula
C10H16O3
IUPAC Name
2-ethenyl-2-hydroxy-6-methylhept-5-enoic acid
InChI Key
CSRABKKYPRURRM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O3/c1-4-10(13,9(11)12)7-5-6-8(2)3/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)
SMILES
CC(C)=CCCC(O)(C=C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.00e+00 g/l
LogS (ALOGPS)
-1.57
LogP (ALOGPS)
1.51
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
57.53
Refractivity
51.6928
Polarizability
20.182838950312515
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.107863275221464
pKa (strongest acidic)
4.299406499695042
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
MyrceneTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Myrcene Myrcene (3-Hydroxy, 10-carboxylic acid)rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O3184.109944375 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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