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Showing metabocard for Phosphine (HMDB0034790)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:42:52 UTC
Update Date2022-03-07 02:54:14 UTC
HMDB IDHMDB0034790
Secondary Accession Numbers
  • HMDB34790
Metabolite Identification
Common NamePhosphine
DescriptionPhosphine, also known as [PH3] or fosfano, is a member of the class of compounds known as homogeneous other non-metal compounds. These compounds are inorganic nonmetals in which the largest atom belongs to the class of 'other nonmetals'. Phosphine can be found primarily in blood, cerebrospinal fluid (CSF), saliva, and urine, as well as throughout most human tissues. Within the cell, phosphine is primarily located in the cytoplasm (predicted from logP). In humans, phosphine is involved in the paclitaxel pathway. Moreover, phosphine is found to be associated with glycerol intolerance syndrome. Phosphine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phosphine (IUPAC name: phosphane) is a colourless, flammable toxic gas and pnictogen hydride. Pure phosphine is odourless, but technical grade samples have a highly unpleasant odour like garlic or rotting fish due to the presence of substituted phosphine and diphosphane (P2H4). With traces of P2H4 present, PH3 is spontaneously flammable in air and burns with a luminous flame. Phosphines are also a group of organophosphorus compounds with the formula R3P (R = organic derivative). Organophosphines are important in catalysts where they complex to various metal ions. Complexes derived from a chiral phosphine can catalyze reactions to give chiral, enantioenriched products (Wikipedia ). As there is no antidote for phosphine poisoning, treatment is mainly symptomatic. Artificial respiration, gastric lavage, and/or administration of activated charcoal may be necessary (L982) (T3DB). Phosphine has been shown to exhibit anti-tumor function (PMID: 12699391 ). Phosphine is a fumigant for cereals, flour, and packaged foods (FooDB).
Structure
Data?1563862619
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034790 (Phosphine)


  Mrv1652305052017402D          

  1  0  0  0  0  0            999 V2000
   -0.4910   -0.3794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0034790 (Phosphine)

HMDB0034790
     RDKit          3D
Phosphine
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0003    0.0016    0.3196 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.2375   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.0775   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.1615   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
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3D SDF for HMDB0034790 (Phosphine)


  Mrv1652305052017402D          

  1  0  0  0  0  0            999 V2000
   -0.4910   -0.3794    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034790

> <DATABASE_NAME>
hmdb

> <SMILES>
P

> <INCHI_IDENTIFIER>
InChI=1S/H3P/h1H3

> <INCHI_KEY>
XYFCBTPGUUZFHI-UHFFFAOYSA-N

> <FORMULA>
H3P

> <MOLECULAR_WEIGHT>
33.9976

> <EXACT_MASS>
33.997236608

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
2.7003226993840173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphane

> <JCHEM_LOGP>
-0.6779999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.517028081816454

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
7.6000000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034790 (Phosphine)

HMDB0034790
     RDKit          3D
Phosphine
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0003    0.0016    0.3196 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.2375   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.0775   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.1615   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
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PDB for HMDB0034790 (Phosphine)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  P   UNK     0      -0.917  -0.708   0.000  0.00  0.00           P+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0034790 (Phosphine)

COMPND    HMDB0034790
HETATM    1  P1  UNL     1      -0.000   0.002   0.320  1.00  0.00           P  
HETATM    2  H1  UNL     1      -0.630   1.237  -0.107  1.00  0.00           H  
HETATM    3  H2  UNL     1       1.386  -0.077  -0.106  1.00  0.00           H  
HETATM    4  H3  UNL     1      -0.757  -1.162  -0.106  1.00  0.00           H  
CONECT    1    2    3    4
END
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SMILES for HMDB0034790 (Phosphine)

P
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INCHI for HMDB0034790 (Phosphine)

InChI=1S/H3P/h1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
[PH3]ChEBI
FosfanoChEBI
FosfinaChEBI
PH3ChEBI
PhosphorwasserstoffChEBI
Hydrogen phosphideMeSH
Hydrogen phosphorus, PH3MeSH
PhosphaneMeSH
PhospheneHMDB
Phosphorus hydride (PH3)HMDB
Phosphorus trihydrideHMDB
Trihydrogen phosphideHMDB
Chemical FormulaH3P
Average Molecular Weight33.9976
Monoisotopic Molecular Weight33.997236608
IUPAC Namephosphane
Traditional Namephosphane
CAS Registry Number7803-51-2
SMILES
P
InChI Identifier
InChI=1S/H3P/h1H3
InChI KeyXYFCBTPGUUZFHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous other non-metal compounds
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous other non metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-132.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.68ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.6 m³·mol⁻¹ChemAxon
Polarizability2.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.3444 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid244.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1267.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid476.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid376.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid380.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid490.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)602.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid788.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid283.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid926.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid322.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid380.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate732.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA383.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water314.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhosphineP705.8Standard polar33892256
PhosphineP228.9Standard non polar33892256
PhosphineP143.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-88317f9b56fea79262a02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphine 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 - Phosphine 10V, Positive-QTOFsplash10-000i-9000000000-0ff3e41d21c9c6b5734b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 20V, Positive-QTOFsplash10-000i-9000000000-0ff3e41d21c9c6b5734b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 40V, Positive-QTOFsplash10-000i-9000000000-0ff3e41d21c9c6b5734b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 10V, Negative-QTOFsplash10-001i-9000000000-e5f6a63c9b1574340f612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 20V, Negative-QTOFsplash10-001i-9000000000-e5f6a63c9b1574340f612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 40V, Negative-QTOFsplash10-001i-9000000000-e5f6a63c9b1574340f612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 10V, Negative-QTOFsplash10-001i-9000000000-b5f092a941ee2d53c1ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 20V, Negative-QTOFsplash10-001i-9000000000-b5f092a941ee2d53c1ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 40V, Negative-QTOFsplash10-001i-9000000000-b5f092a941ee2d53c1ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 10V, Positive-QTOFsplash10-000i-9000000000-6d3d9f93f941bf1db0522021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 20V, Positive-QTOFsplash10-000i-9000000000-6d3d9f93f941bf1db0522021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphine 40V, Positive-QTOFsplash10-000i-9000000000-6d3d9f93f941bf1db0522021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB013348
KNApSAcK IDNot Available
Chemspider ID22814
KEGG Compound IDNot Available
BioCyc IDCPD-21528
BiGG IDNot Available
Wikipedia LinkPhosphane
METLIN IDNot Available
PubChem Compound24404
PDB IDNot Available
ChEBI ID30278
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. Caruso F, Rossi M, Tanski J, Pettinari C, Marchetti F: Antitumor activity of the mixed phosphine gold species chlorotriphenylphosphine-1,3-bis(diphenylphosphino)propanegold(I). J Med Chem. 2003 Apr 24;46(9):1737-42. [PubMed:12699391 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .