Np mrd loader

Record Information
Version1.0
Created at2022-03-17 20:42:23 UTC
Updated at2022-03-17 20:42:23 UTC
NP-MRD IDNP0047573
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-Hydroxydecanoic acid
Description9-Hydroxydecanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 9-Hydroxydecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 9-Hydroxydecanoic acid has been detected, but not quantified in, mushrooms. 9-Hydroxydecanoic acid is found in Colocasia antiquorum. This could make 9-hydroxydecanoic acid a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
9-HydroxydecanoateGenerator
2-Amino-4-phenyl-4H-pyrano[3,2-H]quinoline-3-carbonitrileHMDB
3-Amino-1-phenyl-1H-4-oxa-5-aza-phenanthrene-2-carbonitrileHMDB
9-Hydroxy-decanoateGenerator
9-Hydroxydecanoic acidMeSH
Chemical FormulaC10H20O3
Average Mass188.2640 Da
Monoisotopic Mass188.14124 Da
IUPAC Name9-hydroxydecanoic acid
Traditional Name9-hydroxydecanoic acid
CAS Registry Number1422-27-1
SMILES
CC(O)CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChI KeyUOQXHXSPGSKEGI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Colocasia antiquorumLOTUS Database
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.25ALOGPS
logP2.12ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.22 m³·mol⁻¹ChemAxon
Polarizability22.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033201
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011213
KNApSAcK IDNot Available
Chemspider ID3768033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxydecanoic acid
METLIN IDNot Available
PubChem Compound4575239
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available