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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:33 UTC

HMDB ID

HMDB0059603

Secondary Accession Numbers

HMDB59603

Metabolite Identification

Common Name

Chlordecone

Description

Chlordecone, also known as kepone or GC 1189, belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Chlordecone is an extremely weak basic (essentially neutral) compound (based on its pKa). Chlordecone is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound.

Structure

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


  Mrv0541 09051417112D          

 21 25  0  0  0  0            999 V2000
    1.2241   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.1061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.3050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    0.0066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.6842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.4952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    1.9610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    2.2155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.4202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    2.8514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    2.8089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21  1  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059603

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20

> <INCHI_KEY>
LHHGDZSESBACKH-UHFFFAOYSA-N

> <FORMULA>
C10Cl10O

> <MOLECULAR_WEIGHT>
490.636

> <EXACT_MASS>
485.683441692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
35.719668845801706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decan-5-one

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.354821992666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.359698754213978

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.1998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kepone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       2.285  -0.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.403   0.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.077   0.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.181   1.474   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.610   1.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.417   1.432   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.771   2.181   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.679   3.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.317   2.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.445   3.957   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.767  -0.198   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -0.056  -0.569   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.696   0.012   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       4.981   1.277   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -1.037   0.924   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       2.198   3.661   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       3.724   4.136   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -1.205   2.651   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0       2.158   5.323   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0       0.598   5.243   0.000  0.00  0.00          Cl+0
HETATM   21  O   UNK     0       2.331  -2.054   0.000  0.00  0.00           O+0
CONECT    1    2    3   21                                                  
CONECT    2    1    4    5   11                                             
CONECT    3    1    6    7   12                                             
CONECT    4    2    6    8   13                                             
CONECT    5    2    7    8   14                                             
CONECT    6    3    4    9   15                                             
CONECT    7    3    5    9   16                                             
CONECT    8    4    5   10   17                                             
CONECT    9    6    7   10   18                                             
CONECT   10    8    9   19   20                                             
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   50    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,4,6,7,8,9,10,10-Decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one	ChEBI
Decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one	ChEBI
GC 1189	ChEBI
Kepone	ChEBI
Perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one	ChEBI

Chemical Formula

C₁₀Cl₁₀O

Average Molecular Weight

490.636

Monoisotopic Molecular Weight

485.683441692

IUPAC Name

decachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decan-5-one

Traditional Name

kepone

CAS Registry Number

Not Available

SMILES

ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl

InChI Identifier

InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20

InChI Key

LHHGDZSESBACKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Norbornane monoterpenoid
Monoterpenoid
Alpha-haloketone
Alpha-chloroketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:16548 )
organochlorine compound (CHEBI:16548 )
Organochlorine pesticides (C01792 )
a small molecule (CHLORDECONE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059603)

Source

Exogenous

Exogenous (HMDB: HMDB0059603)

Process

Not Available

Role

Indirect biological role

Persistent organic pollutant (HMDB: HMDB0059603)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00078 g/L	ALOGPS
logP	5.91	ALOGPS
logP	6.35	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.2 m³·mol⁻¹	ChemAxon
Polarizability	35.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	212.653	30932474
DeepCCS	[M+Na]+	187.881	30932474
AllCCS	[M+H]+	165.3	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	167.0	32859911
AllCCS	[M+Na]+	167.4	32859911
AllCCS	[M-H]-	160.7	32859911
AllCCS	[M+Na-2H]-	160.1	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.11 minutes	32390414
Predicted by Siyang on May 30, 2022	22.4212 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2660.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	967.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	371.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	717.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1040.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	890.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	770.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1998.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	741.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2294.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	787.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1078.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	710.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	297.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlordecone	ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl	3393.9	Standard polar	33892256
Chlordecone	ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl	2231.0	Standard non polar	33892256
Chlordecone	ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl	2248.4	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 - Chlordecone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-0000900000-7a137d61e56ceb7220e6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlordecone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-0393200000-9a6cc6781e7dd9a740bb	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 10V, Positive-QTOF	splash10-000i-0000900000-625dca7041d233312488	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 20V, Positive-QTOF	splash10-000i-0000900000-625dca7041d233312488	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 40V, Positive-QTOF	splash10-000i-0000900000-625dca7041d233312488	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 10V, Negative-QTOF	splash10-001i-0000900000-9ae2e0787e748484970f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 20V, Negative-QTOF	splash10-001i-0000900000-9ae2e0787e748484970f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 40V, Negative-QTOF	splash10-001i-0000900000-9ae2e0787e748484970f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 10V, Positive-QTOF	splash10-000i-0000900000-e4135168d16dc2d9d35e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 20V, Positive-QTOF	splash10-000i-0000900000-e4135168d16dc2d9d35e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlordecone 40V, Positive-QTOF	splash10-000i-0000900000-e4135168d16dc2d9d35e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

293

KEGG Compound ID

C01792

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Kepone

METLIN ID

Not Available

PubChem Compound

299

PDB ID

Not Available

ChEBI ID

16548

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Multigner L, Ndong JR, Giusti A, Romana M, Delacroix-Maillard H, Cordier S, Jegou B, Thome JP, Blanchet P: Chlordecone exposure and risk of prostate cancer. J Clin Oncol. 2010 Jul 20;28(21):3457-62. doi: 10.1200/JCO.2009.27.2153. Epub 2010 Jun 21. [PubMed:20566993 ]
Authors unspecified: Kepone. Rep Carcinog. 2011;12:250-1. [PubMed:21852857 ]
Mercier A, Dictor MC, Harris-Hellal J, Breeze D, Mouvet C: Distinct bacterial community structure of 3 tropical volcanic soils from banana plantations contaminated with chlordecone in Guadeloupe (French West Indies). Chemosphere. 2013 Aug;92(7):787-94. doi: 10.1016/j.chemosphere.2013.04.016. Epub 2013 May 21. [PubMed:23706897 ]
Fernandez-Bayo JD, Saison C, Voltz M, Disko U, Hofmann D, Berns AE: Chlordecone fate and mineralisation in a tropical soil (andosol) microcosm under aerobic conditions. Sci Total Environ. 2013 Oct 1;463-464:395-403. doi: 10.1016/j.scitotenv.2013.06.044. Epub 2013 Jul 2. [PubMed:23827360 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Aldo-keto reductase family 1 member C4

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the transformation of the potent androgen dihydrotestosterone (DHT) into the less active form, 5-alpha-androstan-3-alpha,17-beta-diol (3-alpha-diol). Also has some 20-alpha-hydroxysteroid dehydrogenase activity. The biotransformation of the pesticide chlordecone (kepone) to its corresponding alcohol leads to increased biliary excretion of the pesticide and concomitant reduction of its neurotoxicity since bile is the major excretory route.
Gene Name:: AKR1C4
Uniprot ID:: P17516
Molecular weight:: 37094.57

Reactions

Chlordecone alcohol + NADP → Chlordecone + NADPH	details

Showing metabocard for Chlordecone (HMDB0059603)

MOL for HMDB0059603 (Chlordecone)

3D MOL for HMDB0059603 (Chlordecone)

3D SDF for HMDB0059603 (Chlordecone)

3D-SDF for HMDB0059603 (Chlordecone)

PDB for HMDB0059603 (Chlordecone)

3D PDB for HMDB0059603 (Chlordecone)

SMILES for HMDB0059603 (Chlordecone)

INCHI for HMDB0059603 (Chlordecone)

Structure for HMDB0059603 (Chlordecone)

3D Structure for HMDB0059603 (Chlordecone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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