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Showing metabocard for cis-myrist-7-enoyl-CoA (HMDB0062244)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:37:52 UTC
Update Date2022-03-07 03:17:51 UTC
HMDB IDHMDB0062244
Secondary Accession Numbers
  • HMDB62244
Metabolite Identification
Common Namecis-myrist-7-enoyl-CoA
DescriptionOCTACHLORONAPHTHALENE belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom. OCTACHLORONAPHTHALENE is possibly neutral.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062244 (cis-myrist-7-enoyl-CoA)

  Mrv1572004191601192D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062244 (cis-myrist-7-enoyl-CoA)

HMDB0062465
     RDKit          3D
cis-(3S)-hydroxytetradec-7-enoyl-CoA
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8671    1.5201    0.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.6437    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.7415    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -1.6452    0.5445 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.4201    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -3.1498    0.3740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.6767    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.3739   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -3.1129    0.1078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.6494   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -1.5282   -0.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    0.7255   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    1.6260   -0.5417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.4358   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    3.1843   -0.3728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.6992   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.3569    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    3.1062   -0.1081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 16  7  1  0
M  END
Download

3D SDF for HMDB0062244 (cis-myrist-7-enoyl-CoA)

  Mrv1572004191601192D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062244

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2=C(C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12

> <INCHI_KEY>
RTNLUFLDZOAXIC-UHFFFAOYSA-N

> <FORMULA>
C10Cl8

> <MOLECULAR_WEIGHT>
403.71

> <EXACT_MASS>
399.7508216

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
32.113606875988275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octachloronaphthalene

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
7.795079983333332

> <ALOGPS_LOGS>
-8.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.94659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perna

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062244 (cis-myrist-7-enoyl-CoA)

HMDB0062465
     RDKit          3D
cis-(3S)-hydroxytetradec-7-enoyl-CoA
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8671    1.5201    0.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.6437    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.7415    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -1.6452    0.5445 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.4201    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -3.1498    0.3740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.6767    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.3739   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -3.1129    0.1078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.6494   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -1.5282   -0.2987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    0.7255   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    1.6260   -0.5417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.4358   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    3.1843   -0.3728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.6992   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.3569    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    3.1062   -0.1081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 16  7  1  0
M  END
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PDB for HMDB0062244 (cis-myrist-7-enoyl-CoA)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.000   1.540   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -0.000  -4.620   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       2.667  -4.620   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -2.667  -0.000   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -2.667  -3.080   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7   11                                                  
CONECT    4    1    8   12                                                  
CONECT    5    2    9   13                                                  
CONECT    6    2   10   14                                                  
CONECT    7    3    9   15                                                  
CONECT    8    4   10   16                                                  
CONECT    9    5    7   17                                                  
CONECT   10    6    8   18                                                  
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0062244 (cis-myrist-7-enoyl-CoA)

COMPND    HMDB0062465
HETATM    1 CL1  UNL     1       3.867   1.520   0.299  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.354   0.644   0.204  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.340  -0.741   0.312  1.00  0.00           C  
HETATM    4 CL2  UNL     1       3.829  -1.645   0.545  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.152  -1.420   0.237  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.158  -3.150   0.374  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.014  -0.677   0.052  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.206  -1.374  -0.022  1.00  0.00           C  
HETATM    9 CL4  UNL     1      -1.274  -3.113   0.108  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -2.364  -0.649  -0.205  1.00  0.00           C  
HETATM   11 CL5  UNL     1      -3.873  -1.528  -0.299  1.00  0.00          CL  
HETATM   12  C7  UNL     1      -2.339   0.725  -0.310  1.00  0.00           C  
HETATM   13 CL6  UNL     1      -3.818   1.626  -0.542  1.00  0.00          CL  
HETATM   14  C8  UNL     1      -1.151   1.436  -0.238  1.00  0.00           C  
HETATM   15 CL7  UNL     1      -1.122   3.184  -0.373  1.00  0.00          CL  
HETATM   16  C9  UNL     1       0.002   0.699  -0.055  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.190   1.357   0.022  1.00  0.00           C  
HETATM   18 CL8  UNL     1       1.266   3.106  -0.108  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    3   17
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8   16
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   15   16
CONECT   16   17   17
CONECT   17   18
END
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SMILES for HMDB0062244 (cis-myrist-7-enoyl-CoA)

ClC1=C(Cl)C2=C(C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C2Cl
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INCHI for HMDB0062244 (cis-myrist-7-enoyl-CoA)

InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12
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View in JSmolView Stereo Labels
Synonyms
ValueSource
OctachloronaphthaleneMeSH, HMDB
Chemical FormulaC10Cl8
Average Molecular Weight403.71
Monoisotopic Molecular Weight399.7508216
IUPAC Nameoctachloronaphthalene
Traditional Nameperna
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2=C(C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C2Cl
InChI Identifier
InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12
InChI KeyRTNLUFLDZOAXIC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassChloronaphthalenes
Direct ParentChloronaphthalenes
Alternative Parents
Substituents
  • Chloronaphthalene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility8.0e-07 g/lALOGPS
LogP7.68ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.68ALOGPS
logP7.8ChemAxon
logS-8.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.95 m³·mol⁻¹ChemAxon
Polarizability32.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16692
PDB IDNot Available
ChEBI IDNot Available
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