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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:01:28 UTC
Update Date2019-07-23 07:14:18 UTC
HMDB IDHMDB0060420
Secondary Accession Numbers
  • HMDB60420
Metabolite Identification
Common Name7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate
Description7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 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 sulfate is an extremely strong acidic compound (based on its pKa).
Structure
Data?1563866058
Synonyms
ValueSource
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfuric acidGenerator
7-Hydroxymethyl-12-methylbenz[a]anthracene sulphateGenerator
7-Hydroxymethyl-12-methylbenz[a]anthracene sulphuric acidGenerator
Chemical FormulaC20H16O4S
Average Molecular Weight352.404
Monoisotopic Molecular Weight352.07692969
IUPAC Name[(12-methyltetraphen-7-yl)methoxy]sulfonic acid
Traditional Name(12-methyltetraphen-7-yl)methoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)
InChI KeyWYUDBEMLROEPHR-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
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00022 g/LALOGPS
logP1.75ALOGPS
logP4.74ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.26 m³·mol⁻¹ChemAxon
Polarizability37.09 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+177.75831661259
DarkChem[M-H]-178.76131661259
DeepCCS[M-2H]-217.39130932474
DeepCCS[M+Na]+193.64230932474
AllCCS[M+H]+182.032859911
AllCCS[M+H-H2O]+178.832859911
AllCCS[M+NH4]+185.032859911
AllCCS[M+Na]+185.832859911
AllCCS[M-H]-180.732859911
AllCCS[M+Na-2H]-179.732859911
AllCCS[M+HCOO]-178.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfateCC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C125490.4Standard polar33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfateCC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C122536.5Standard non polar33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfateCC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C123466.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TMS,isomer #1CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C)C2=CC=C3C=CC=CC3=C123314.9Semi standard non polar33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TMS,isomer #1CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C)C2=CC=C3C=CC=CC3=C123060.4Standard non polar33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TMS,isomer #1CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C)C2=CC=C3C=CC=CC3=C124406.3Standard polar33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TBDMS,isomer #1CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C3C=CC=CC3=C123526.3Semi standard non polar33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TBDMS,isomer #1CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C3C=CC=CC3=C123323.6Standard non polar33892256
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate,1TBDMS,isomer #1CC1=C2C=CC=CC2=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=C3C=CC=CC3=C124279.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi9-0195000000-e7afd68dd9b77930e34c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Positive-QTOFsplash10-0udi-0039000000-151485bd3ca1b6711f302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Positive-QTOFsplash10-0a4i-0091000000-3e3d6dd40a781b1c285e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Positive-QTOFsplash10-002f-0190000000-638940977196caff02302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Negative-QTOFsplash10-0udi-1019000000-4f365a976fb467bd36192017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Negative-QTOFsplash10-0udl-3094000000-a9ecd1edf6d529c98e9a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Negative-QTOFsplash10-0006-8090000000-f59242b0053dbaf9b1fc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Positive-QTOFsplash10-0pbc-0094000000-073c37ee328996b6aee12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Positive-QTOFsplash10-0a4i-0090000000-a37de5d38963ca9f4b5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Positive-QTOFsplash10-0a4i-0090000000-5b70fb5846fe36e1e2c22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 10V, Negative-QTOFsplash10-0udi-0009000000-3500b36d633cd8092bab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 20V, Negative-QTOFsplash10-0udi-0009000000-2779e6ba4468c916e4eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 40V, Negative-QTOFsplash10-0002-9021000000-fa67d2e21affee6e984c2021-10-12Wishart LabView Spectrum
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 IDFDB034582
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19562
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54611
PDB IDNot Available
ChEBI ID82560
Food Biomarker OntologyNot Available
VMH IDM01195
MarkerDB IDNot Available
Good Scents IDNot Available
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