Back to Compounds

Showing Compound Acoric acid (FDB017395)

Record Information
Version1.0
Creation date2010-04-08 22:13:04 UTC
Update date2019-11-26 03:14:47 UTC
Primary IDFDB017395
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcoric acid
DescriptionAcoric acid, also known as acate, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on Acoric acid.
CAS Number5956-06-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
AcateGenerator
Acic acidGenerator
2-(L-Phenylalanine)-8-L-lysinevasopressinHMDB
2-L-Phenylalanine-8-L-lysine-vasopressinHMDB
FelipresinaHMDB
FelipressinaHMDB
FelypressinHMDB
FelypressineHMDB
FelypressinumHMDB
OctapressinHMDB
OctopressinHMDB
PhelypressinHMDB
Phenylalanine lysine vasopressinHMDB
PLV-2HMDB
Vasopressin, phenylalanyl-lysylHMDB
(3S)-3-[(1S,4R)-4-Methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoateGenerator
Acoric acidMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.5ALOGPS
logP3.24ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.73 m³·mol⁻¹ChemAxon
Polarizability29.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O4
IUPAC name(3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid
InChI IdentifierInChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11+,15+/m1/s1
InChI KeyZIOCYJNRYIRTQD-ZETOZRRWSA-N
Isomeric SMILESCC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O
Average Molecular Weight268.3487
Monoisotopic Molecular Weight268.167459256
Classification
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Carbocyclic fatty acid
  • Medium-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Ketone
  • Cyclic ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.14%; H 9.01%; O 23.85%DFC
Melting PointMp 166-168°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D +27 (c, 1 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAcoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006w-9740000000-d1b41cb05802343ec137Spectrum
Predicted GC-MSAcoric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9160000000-97bb8c735fa5ff4f4bd7Spectrum
Predicted GC-MSAcoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gi0-0090000000-f7c610dd11ed60422c342016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6490000000-92351a6a6130ba44b23c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmi-9500000000-7a042b6bbd693f09bb612016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0090000000-76d20882b3f7ea1d9a5c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-2290000000-5aca90960c80f83dc08b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9320000000-4e6bef748bd353db233f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uy3-2890000000-61898f5f2f2e13cd9eed2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-3920000000-561ffca7a94b71c8da442021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btl-3910000000-e702d3f2672227994f722021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-9ec0cf155a44e89cfda52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2980000000-b0d18200e34fee6ebda22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdm-3900000000-d4b1d17e75ddd234c7ea2021-09-25View Spectrum
NMRNot Available
ChemSpider ID22370263
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15558301
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB00093
HMDB IDHMDB38165
CRC / DFC (Dictionary of Food Compounds) IDKXM72-N:KXM72-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021588
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference