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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:30 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031793

Secondary Accession Numbers

HMDB31793

Metabolite Identification

Common Name

Heptenophos

Description

Heptenophos, also known as hostaquick or ragadan, belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain. Based on a literature review a significant number of articles have been published on Heptenophos.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241217412D          

 15 16  0  0  0  0            999 V2000
    1.9816   -0.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -1.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -0.3637    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    1.4962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031793

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=O)(OC)OC1=C(Cl)C2C=CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3

> <INCHI_KEY>
GBAWQJNHVWMTLU-UHFFFAOYSA-N

> <FORMULA>
C9H12ClO4P

> <MOLECULAR_WEIGHT>
250.616

> <EXACT_MASS>
250.016173091

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.436056220790967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.121377341333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.149706508771395

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
59.1332

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptenophos

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.699  -0.377   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.303   1.132   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.491  -2.189   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -2.793   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.887   0.830   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       2.189  -0.679   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       0.679  -0.981   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.377   0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.887  -0.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.397  -0.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.303   0.679   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.397   2.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.887   1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.377   1.585   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.377   2.793   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1                                                            
CONECT    3    4    6                                                       
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    1    3    5    7                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14    8   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0031793
HETATM    1  C1  UNL     1      -4.047  -1.637  -0.257  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.755  -1.929   0.151  1.00  0.00           O  
HETATM    3  P1  UNL     1      -1.780  -0.563   0.266  1.00  0.00           P  
HETATM    4  O2  UNL     1      -2.239   0.239   1.489  1.00  0.00           O  
HETATM    5  O3  UNL     1      -1.913   0.452  -1.056  1.00  0.00           O  
HETATM    6  C2  UNL     1      -2.327   1.747  -0.705  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.201  -1.085   0.571  1.00  0.00           O  
HETATM    8  C3  UNL     1       0.853  -0.572  -0.154  1.00  0.00           C  
HETATM    9  C4  UNL     1       1.509  -0.951  -1.229  1.00  0.00           C  
HETATM   10 CL1  UNL     1       1.495  -2.271  -2.390  1.00  0.00          CL  
HETATM   11  C5  UNL     1       2.388   0.244  -1.157  1.00  0.00           C  
HETATM   12  C6  UNL     1       3.763   0.026  -0.670  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.876   0.177   0.635  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.565   0.524   1.208  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.654   0.665   0.050  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.076  -1.358  -1.337  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.555  -0.898   0.387  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.632  -2.584  -0.154  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.946   2.211  -1.512  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.447   2.407  -0.578  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.941   1.757   0.206  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.360   0.901  -2.045  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.656  -0.239  -1.272  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.804   0.068   1.241  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.265  -0.361   1.850  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.610   1.425   1.859  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.061   1.603  -0.011  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    5    7
CONECT    5    6
CONECT    6   19   20   21
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   11
CONECT   11   12   15   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   25   26
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hostaquick	ChEBI
O,O'-dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphate	ChEBI
Ragadan	ChEBI
O,O'-dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphoric acid	Generator
7-Chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate, 9ci, 8ci	HMDB
Hostavik	HMDB
XOE 2982	HMDB

Chemical Formula

C₉H₁₂ClO₄P

Average Molecular Weight

250.616

Monoisotopic Molecular Weight

250.016173091

IUPAC Name

7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate

Traditional Name

heptenophos

CAS Registry Number

23560-59-0

SMILES

COP(=O)(OC)OC1=C(Cl)C2C=CCC12

InChI Identifier

InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3

InChI Key

GBAWQJNHVWMTLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

organochlorine compound (CHEBI:38693 )
organophosphate insecticide (CHEBI:38693 )
trialkyl phosphate (CHEBI:38693 )
Organophosphorus insecticides (C18660 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031793)
Cytoplasm (HMDB: HMDB0031793)

Source

Endogenous

Endogenous (HMDB: HMDB0031793)

Exogenous

Food

Food (HMDB: HMDB0031793)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.5 mg/mL at 23 °C	Not Available
LogP	2.32	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.2 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.12	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.13 m³·mol⁻¹	ChemAxon
Polarizability	22.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	177.531	30932474
DeepCCS	[M+Na]+	152.131	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	149.4	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	149.9	32859911
AllCCS	[M+Na-2H]-	150.4	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptenophos	COP(=O)(OC)OC1=C(Cl)C2C=CCC12	2319.1	Standard polar	33892256
Heptenophos	COP(=O)(OC)OC1=C(Cl)C2C=CCC12	1565.4	Standard non polar	33892256
Heptenophos	COP(=O)(OC)OC1=C(Cl)C2C=CCC12	1582.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Heptenophos GC-MS (Non-derivatized) - 70eV, Positive	splash10-01di-8920000000-2baaf3baf40bb9551fd5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptenophos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , negative-QTOF	splash10-0fmi-0490000000-09748066094936547f22	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , negative-QTOF	splash10-00b9-0960000000-cae3992d4c12ec7b4bbe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , negative-QTOF	splash10-001i-0910000000-e76000654c032bb54e2e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , negative-QTOF	splash10-001i-1900000000-278fceb5163025e11cef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , negative-QTOF	splash10-001i-1900000000-bb54f0663dc4380faf46	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , negative-QTOF	splash10-001i-1900000000-6529986501eacf25d9c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , positive-QTOF	splash10-004i-0910000000-7d019e534c9c278e4b8a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , positive-QTOF	splash10-004i-0900000000-e1d326ee0cd51fd63f7b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , positive-QTOF	splash10-004i-1900000000-ef1105a50f810b10cd69	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , positive-QTOF	splash10-004i-2900000000-967df6d47afe57f92920	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , positive-QTOF	splash10-004i-4900000000-f8804a9f5cfd49f5797f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos LC-ESI-QFT , positive-QTOF	splash10-004i-8900000000-5fcc0f2358954c999a05	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos 15V, Negative-QTOF	splash10-0fmi-0490000000-b62ccdd60db707f31f8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos 30V, Negative-QTOF	splash10-00b9-0960000000-cae3992d4c12ec7b4bbe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos 90V, Negative-QTOF	splash10-001i-1900000000-6529986501eacf25d9c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos 90V, Positive-QTOF	splash10-004i-8900000000-ae78659db28ca0326483	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos 75V, Positive-QTOF	splash10-004i-4900000000-74488ac6305b3ab8d04f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos 75V, Negative-QTOF	splash10-001i-1900000000-bb54f0663dc4380faf46	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Heptenophos 45V, Positive-QTOF	splash10-004i-1900000000-9491b53f8945f6d3cb49	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptenophos 10V, Positive-QTOF	splash10-0ufr-1490000000-e29b245603d00345bb0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptenophos 20V, Positive-QTOF	splash10-0fsi-1190000000-026b24d779aea510a994	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptenophos 40V, Positive-QTOF	splash10-01di-9500000000-c59a3289024593e590a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptenophos 10V, Negative-QTOF	splash10-00kb-0290000000-12aabacbb824b1b962fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptenophos 20V, Negative-QTOF	splash10-015j-2490000000-001fab17843fa73303b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptenophos 40V, Negative-QTOF	splash10-000x-9200000000-d82f1f18a54e2d5e4fcb	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008466

KNApSAcK ID

Not Available

Chemspider ID

56515

KEGG Compound ID

C18660

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62773

PDB ID

Not Available

ChEBI ID

38693

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Heptenophos (HMDB0031793)

MOL for HMDB0031793 (Heptenophos)

3D MOL for HMDB0031793 (Heptenophos)

3D SDF for HMDB0031793 (Heptenophos)

3D-SDF for HMDB0031793 (Heptenophos)

PDB for HMDB0031793 (Heptenophos)

3D PDB for HMDB0031793 (Heptenophos)

SMILES for HMDB0031793 (Heptenophos)

INCHI for HMDB0031793 (Heptenophos)

Structure for HMDB0031793 (Heptenophos)

3D Structure for HMDB0031793 (Heptenophos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra