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Showing Compound Hematoporphyrin IX (FDB022173)

Record Information
Version1.0
Creation date2011-09-21 00:09:32 UTC
Update date2015-10-09 22:29:36 UTC
Primary IDFDB022173
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHematoporphyrin IX
DescriptionHematoporphyrin IX, also known as HP or photodyn, belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Hematoporphyrin IX has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make hematoporphyrin IX a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hematoporphyrin IX.
CAS Number14459-29-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionateHMDB
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acidHMDB
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionateHMDB
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acidHMDB
1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionateHMDB
1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acidHMDB
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionateHMDB
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acidHMDB
HaematoporphyrinHMDB
HematoporphyrinHMDB
HPHMDB
HpIXHMDB
PhotodynHMDB
3-[20-(2-Carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoateHMDB
1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionatehmdb
1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acidhmdb
haematoporphyrinhmdb
Hematoporphyrin IXhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP2.74ALOGPS
logP4.85ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)4.88ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area172.42 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity166.91 m³·mol⁻¹ChemAxon
Polarizability69.32 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC34H38N4O6
IUPAC name3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid
InChI IdentifierInChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
InChI KeyQXNKGOQXMZXHIB-AMPAVEGJSA-N
Isomeric SMILESCC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C
Average Molecular Weight598.6887
Monoisotopic Molecular Weight598.279134968
Classification
Description Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassPorphyrins
Direct ParentPorphyrins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHematoporphyrin IX, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001u-1000090000-70e24f05dddc49e6dee5Spectrum
Predicted GC-MSHematoporphyrin IX, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-5000009000-2352934c5f80e33586d9Spectrum
Predicted GC-MSHematoporphyrin IX, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHematoporphyrin IX, TMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0000090000-4eb971e218f7bc04e22a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q0-0000090000-694741f189b1a163fc7b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tu-1000490000-0474129e72c380285fc72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0000090000-56f782011bf88e1430da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0000090000-4d668424ee425cdd532a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-5000090000-c3029d22ed5bafd7281e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0000090000-ac12325f1e8be5544ae42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-760f126f332f1a9681452021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0000090000-95fe0a36d2dc419d61342021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0000090000-b33f75717dcead300fbd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000090000-68625cb3c0bceaf2da3b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0000190000-e325465cd23fcf3d82012021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11103
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00668
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDHP
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference