Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:45 UTC
HMDB IDHMDB0014845
Secondary Accession Numbers
  • HMDB14845
Metabolite Identification
Common NamePorfimer
DescriptionPorfimer, also known as DHP ether, 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. Based on a literature review a significant number of articles have been published on Porfimer.
Structure
Data?1582753227
Synonyms
ValueSource
DHP EtherHMDB
Dihematoporphyrin etherHMDB
3-[14-(1-{1-[14-(3-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}-3-oxopropyl)-10-(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoateHMDB
3-[14-(1-{1-[14-(3-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}-3-oxopropyl)-10-(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoateHMDB
Chemical FormulaC99H110N12O13
Average Molecular Weight1676.0053
Monoisotopic Molecular Weight1674.831531666
IUPAC Name3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid
Traditional Name3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid
CAS Registry Number87806-31-3
SMILES
CC(OC(C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(=O)OC(C)C1=C2CC5N=C(\C=C6/N\C(=C/C7=N/C(=C\C(N2)=C1C)/C(C)=C7CCC(O)=O)C(CCC(O)=O)=C6C)C(C)=C5C)=C4C)C(C)=C3C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)C(C)=C3C
InChI Identifier
InChI=1S/C99H110N12O13/c1-43-46(4)70-37-88-97(55(13)79(109-88)34-76-51(9)63(21-27-93(116)117)84(106-76)40-82-61(19-25-91(112)113)49(7)73(103-82)31-67(43)100-70)58(16)123-59(17)98-56(14)80-35-77-53(11)65(23-29-95(120)121)86(108-77)42-87-66(54(12)75(105-87)33-69-44(2)47(5)71(101-69)38-89(98)110-80)24-30-96(122)124-60(18)99-57(15)81-36-78-52(10)64(22-28-94(118)119)85(107-78)41-83-62(20-26-92(114)115)50(8)74(104-83)32-68-45(3)48(6)72(102-68)39-90(99)111-81/h31-36,40-42,58-60,70-72,103-105,109-111H,19-30,37-39H2,1-18H3,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b73-31-,74-32-,75-33-,76-34-,77-35-,78-36-,82-40-,83-41-,87-42-
InChI KeyNYQGMKORVNYSLZ-DZGUDHBZSA-N
Chemical Taxonomy
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 Parents
Substituents
  • Porphyrin
  • Hexacarboxylic acid or derivatives
  • Dipyrrin
  • Fatty acid ester
  • Substituted pyrrole
  • Fatty acyl
  • Heteroaromatic compound
  • Pyrrole
  • Carboxylic acid ester
  • Ketimine
  • Azacycle
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Imine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.87ALOGPS
logP4.11ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area379.65 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity496.6 m³·mol⁻¹ChemAxon
Polarizability196.89 ųChemAxon
Number of Rings15ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Porfimer 10V, Positive-QTOFsplash10-0bti-0000029000-4976fe61e45dd1c47efc2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Porfimer 20V, Positive-QTOFsplash10-08fs-1000059000-a0b866c0fe3750fdbcad2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Porfimer 40V, Positive-QTOFsplash10-0002-3200195000-1ee06921aee8d00613302019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Porfimer 10V, Negative-QTOFsplash10-0c29-0100009000-5f8e2251f3d230530d822019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Porfimer 20V, Negative-QTOFsplash10-08fr-2100029000-33979bf1b16e0dc9d2dc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Porfimer 40V, Negative-QTOFsplash10-0gb9-2100091000-9c99403e6d5bc17cc3292019-02-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00707 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00707 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPorfimer sodium
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID60652
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 ReferencesNot Available

Enzymes

General function:
Involved in calcium ion binding
Specific function:
Binds LDL, the major cholesterol-carrying lipoprotein of plasma, and transports it into cells by endocytosis. In order to be internalized, the receptor-ligand complexes must first cluster into clathrin-coated pits. In case of HIV-1 infection, functions as a receptor for extracellular Tat in neurons, mediating its internalization in uninfected cells
Gene Name:
LDLR
Uniprot ID:
P01130
Molecular weight:
95375.1
References
  1. Korbelik M: Low density lipoprotein receptor pathway in the delivery of Photofrin: how much is it relevant for selective accumulation of the photosensitizer in tumors? J Photochem Photobiol B. 1992 Jan;12(1):107-9. [PubMed:1531856 ]
  2. Tsukagoshi S: [Porfimer sodium (Photofrin-II)]. Gan To Kagaku Ryoho. 1995 Aug;22(9):1271-8. [PubMed:7661580 ]
  3. Maziere JC, Mora L, Biade S, Maziere C, Santus R: [Potentiation of the photocytotoxic effect of photofrin II: synergistic action of verapamil and lovastatin]. Bull Acad Natl Med. 1994 Jun;178(6):1177-88; discussion 1188-9. [PubMed:7994588 ]
  4. Candide C, Morliere P, Maziere JC, Goldstein S, Santus R, Dubertret L, Reyftmann JP, Polonovski J: In vitro interaction of the photoactive anticancer porphyrin derivative photofrin II with low density lipoprotein, and its delivery to cultured human fibroblasts. FEBS Lett. 1986 Oct 20;207(1):133-8. [PubMed:2945739 ]
  5. Maziere JC, Morliere P, Biade S, Santus R: [Antitumor photochemotherapy: biochemical bases, therapeutic uses and perspectives]. C R Seances Soc Biol Fil. 1992;186(1-2):88-106. [PubMed:1450993 ]