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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:01:24 UTC
Update Date2019-07-23 07:14:18 UTC
HMDB IDHMDB0060419
Secondary Accession Numbers
  • HMDB60419
Metabolite Identification
Common Name7-Hydroxymethyl-12-methylbenz[a]anthracene
Description7-Hydroxymethyl-12-methylbenz[a]anthracene, also known as 12-methylbenz[a]anthracene-7-methanol or 7-HM-12-mba, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. 7-Hydroxymethyl-12-methylbenz[a]anthracene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866058
Synonyms
ValueSource
12-Methylbenz[a]anthracene-7-methanolKegg
7-HM-12-MBAHMDB
7-Hydroxymethyl-12-methylbenz(a)anthraceneHMDB
Chemical FormulaC20H16O
Average Molecular Weight272.3404
Monoisotopic Molecular Weight272.120115134
IUPAC Name(12-methyltetraphen-7-yl)methanol
Traditional Name(12-methyltetraphen-7-yl)methanol
CAS Registry NumberNot Available
SMILES
CC1=C2C3=CC=CC=C3C=CC2=C(CO)C2=CC=CC=C12
InChI Identifier
InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3
InChI KeyJCBBZYDVQJQMMB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Anthracene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

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
Water Solubility2.2e-05 g/LALOGPS
logP4.82ALOGPS
logP4.69ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)15.31ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.27 m³·mol⁻¹ChemAxon
Polarizability31.48 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-0190000000-f9c07ad5d514c622b136Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9268000000-708b9ad4c69615da9450Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0090000000-ea61aa412c3a089b81daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-35100d8970909b08a52dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-0290000000-fffed62d831918304e6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-26c458b5034e6defd52dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-0090000000-7fcb9b81c9778a629975Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0090000000-db60a18e716c302849ecSpectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19561
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11285
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM01196
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfonation of steroids and bile acids in the liver and adrenal glands.
Gene Name:
SULT2A1
Uniprot ID:
Q06520
Molecular weight:
33779.57
Reactions
7-Hydroxymethyl-12-methylbenz[a]anthracene + Phosphoadenosine phosphosulfate → 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate + Adenosine 3',5'-diphosphatedetails