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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:01 UTC
Update Date2022-03-07 02:53:12 UTC
HMDB IDHMDB0031986
Secondary Accession Numbers
  • HMDB31986
Metabolite Identification
Common NameC.I. Pigment Red 149
DescriptionC.I. Pigment Red 149 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. C.I. Pigment Red 149 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862202
SynonymsNot Available
Chemical FormulaC40H26N2O4
Average Molecular Weight598.6454
Monoisotopic Molecular Weight598.18925733
IUPAC Name7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Traditional Name7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CAS Registry Number4948-15-6
SMILES
CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O
InChI Identifier
InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3
InChI KeyFDXVHZCFTCIKDD-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
  • Anthracene
  • Phenanthrene
  • Isoquinolone
  • Isoquinoline
  • M-xylene
  • Xylene
  • Pyridinone
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility5.6e-05 g/LALOGPS
logP5.95ALOGPS
logP8.53ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area74.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity179.2 m³·mol⁻¹ChemAxon
Polarizability69.07 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+239.1431661259
DarkChem[M-H]-236.731661259
DeepCCS[M+H]+247.99130932474
DeepCCS[M-H]-246.14230932474
DeepCCS[M-2H]-279.59830932474
DeepCCS[M+Na]+253.66930932474
AllCCS[M+H]+246.732859911
AllCCS[M+H-H2O]+245.532859911
AllCCS[M+NH4]+247.832859911
AllCCS[M+Na]+248.132859911
AllCCS[M-H]-193.532859911
AllCCS[M+Na-2H]-193.532859911
AllCCS[M+HCOO]-193.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
C.I. Pigment Red 149CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O7654.4Standard polar33892256
C.I. Pigment Red 149CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O5178.3Standard non polar33892256
C.I. Pigment Red 149CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O6097.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - C.I. Pigment Red 149 GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0300390000-438766a685722ed74c1e2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Positive-QTOFsplash10-0002-0000090000-31a3e8d56df86c83fe7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Positive-QTOFsplash10-0002-0000090000-d6d24006d48ce7d3c6ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Positive-QTOFsplash10-00l2-1000090000-b920ceedb98087f8bffe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Negative-QTOFsplash10-0002-0000090000-d39376bb36c2b94d22262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Negative-QTOFsplash10-0002-0000090000-9336ac55a26784a8493b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Negative-QTOFsplash10-0002-0000090000-bf6ac0091b4abc43880e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Negative-QTOFsplash10-0002-0000090000-cf56406c8316d7041e912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Negative-QTOFsplash10-0002-0000090000-cf56406c8316d7041e912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Negative-QTOFsplash10-0005-0000190000-5aeafe0c7514c1070eba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 10V, Positive-QTOFsplash10-0002-0000090000-0f8545fe0f2ba8d0240a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 20V, Positive-QTOFsplash10-0002-0000090000-0f8545fe0f2ba8d0240a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - C.I. Pigment Red 149 40V, Positive-QTOFsplash10-014i-0000190000-7581fd284ace7136c40c2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008679
KNApSAcK IDNot Available
Chemspider ID56322
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62555
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .