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Record Information
Version2.0
Created at2020-12-09 03:16:59 UTC
Updated at2021-07-15 16:54:15 UTC
NP-MRD IDNP0006250
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhomallenic acid A
Provided ByNPAtlasNPAtlas Logo
DescriptionPhomallenic acid A is also known as phomallenate a. Phomallenic acid A is found in Phoma sp. Based on a literature review very few articles have been published on Phomallenic acid A.
Structure
Data?1624574666
Synonyms
ValueSource
Phomallenate aGenerator
13-Hydroxypentadeca-6,7-dien-9,11-diynoateGenerator
Chemical FormulaC15H18O3
Average Mass246.3060 Da
Monoisotopic Mass246.12559 Da
IUPAC Name(6M,13S)-13-hydroxypentadeca-6,7-dien-9,11-diynoic acid
Traditional Name(6M,13S)-13-hydroxypentadeca-6,7-dien-9,11-diynoic acid
CAS Registry NumberNot Available
SMILES
CCC(O)C#CC#CC=C=CCCCCC(O)=O
InChI Identifier
InChI=1S/C15H18O3/c1-2-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18/h4-5,14,16H,2,7,9,11,13H2,1H3,(H,17,18)
InChI KeyYZCDHRPWTDTXRF-UHFFFAOYSA-N
Experimental Spectra
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phoma sp.NPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.32ALOGPS
logP3.18ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity73.52 m³·mol⁻¹ChemAxon
Polarizability28.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004497
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00041755
Chemspider ID9855082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11680354
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References