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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:10:59 UTC
Update Date2021-09-26 23:01:32 UTC
HMDB IDHMDB0250201
Secondary Accession NumbersNone
Metabolite Identification
Common NameChromafenozide
Descriptionchromafenozide, also known as ANS 118, belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. chromafenozide is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chromafenozide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chromafenozide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
ANS 118MeSH
ANS-118MeSH
Chemical FormulaC24H30N2O3
Average Molecular Weight394.515
Monoisotopic Molecular Weight394.225642834
IUPAC NameN-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide
Traditional NameN-tert-butyl-3,5-dimethyl-N'-(5-methyl-3,4-dihydro-2H-1-benzopyran-6-carbonyl)benzohydrazide
CAS Registry NumberNot Available
SMILES
CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C
InChI Identifier
InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)
InChI KeyHPNSNYBUADCFDR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Benzoic acid or derivatives
  • Benzoyl
  • Xylene
  • M-xylene
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid hydrazide
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP4.16ALOGPS
logP5.23ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.87 m³·mol⁻¹ChemAxon
Polarizability44.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+198.1530932474
DeepCCS[M-H]-195.79230932474
DeepCCS[M-2H]-229.64430932474
DeepCCS[M+Na]+204.7730932474
AllCCS[M+H]+197.332859911
AllCCS[M+H-H2O]+194.832859911
AllCCS[M+NH4]+199.732859911
AllCCS[M+Na]+200.332859911
AllCCS[M-H]-203.132859911
AllCCS[M+Na-2H]-203.432859911
AllCCS[M+HCOO]-203.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChromafenozideCC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C3700.5Standard polar33892256
ChromafenozideCC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C2857.0Standard non polar33892256
ChromafenozideCC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C3043.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chromafenozide,1TMS,isomer #1CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C)C(C)(C)C)=C12996.4Semi standard non polar33892256
Chromafenozide,1TMS,isomer #1CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C)C(C)(C)C)=C13058.6Standard non polar33892256
Chromafenozide,1TMS,isomer #1CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C)C(C)(C)C)=C13723.1Standard polar33892256
Chromafenozide,1TBDMS,isomer #1CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C(C)(C)C)C(C)(C)C)=C13261.2Semi standard non polar33892256
Chromafenozide,1TBDMS,isomer #1CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C(C)(C)C)C(C)(C)C)=C13252.4Standard non polar33892256
Chromafenozide,1TBDMS,isomer #1CC1=CC(C)=CC(C(=O)N(N(C(=O)C2=CC=C3OCCCC3=C2C)[Si](C)(C)C(C)(C)C)C(C)(C)C)=C13782.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chromafenozide GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-7901000000-f97a7d180103ad983f8b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chromafenozide 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 - Chromafenozide 10V, Positive-QTOFsplash10-000t-0509000000-c4c5c7abf02379296cc02019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 20V, Positive-QTOFsplash10-001i-0905000000-f05b5ef5a9c7caaac7b22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 40V, Positive-QTOFsplash10-053r-1900000000-3e5d87f7434a547d9b0c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 10V, Negative-QTOFsplash10-03dl-1098000000-6373329d9be7cc3244ea2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 20V, Negative-QTOFsplash10-000g-1798000000-d678c29c92b334244dd32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 40V, Negative-QTOFsplash10-059m-7930000000-7d8beeb6d25187323c942019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 10V, Positive-QTOFsplash10-003s-0903000000-0dedebf4bcaaf925f8142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 20V, Positive-QTOFsplash10-0a4i-0900000000-094e111d75f13b172aae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 40V, Positive-QTOFsplash10-0a4i-0900000000-379093583e927ba7416d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 10V, Negative-QTOFsplash10-0006-0009000000-96278e3cbc65979c15422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 20V, Negative-QTOFsplash10-0a4i-0912000000-44bf494ad24faef65de22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chromafenozide 40V, Negative-QTOFsplash10-0a4i-1900000000-87277fbf2ff7a895b4132021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDC18515
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10157484
PDB IDNot Available
ChEBI ID38450
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]