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Showing NP-Card for ent-1(10)-Halimene-15,19-dioic acid (NP0335313)

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Record Information
Version2.0
Created at2024-09-11 01:01:50 UTC
Updated at2024-09-11 01:01:50 UTC
NP-MRD IDNP0335313
Secondary Accession NumbersNone
Natural Product Identification
Common Nameent-1(10)-Halimene-15,19-dioic acid
DescriptionEnt-1(10)-Halimene-15,19-dioic acid belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring. Based on a literature review very few articles have been published on ent-1(10)-Halimene-15,19-dioic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)


  Mrv2104 05262303342D          

 24 25  0  0  0  0            999 V2000
    2.6737    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
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3D MOL for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)

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3D SDF for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)

  Mrv2104 05262303342D          

 24 25  0  0  0  0            999 V2000
    2.6737    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
RGUIVLSKJWVPDX-UHFFFAOYNA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92336667978081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
4.659178248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.149153394444413

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.530471744739082

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
93.88419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)
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PDB for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.991   5.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.517   3.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.463   4.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.109  -1.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.486   0.628   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.496   1.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.053   1.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.063  -0.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.657   2.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.960  -0.819   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.325   2.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.527   2.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.980   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.453   0.093   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.658   3.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.970  -2.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.990   2.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.443  -1.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.992   2.720   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.658   5.030   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.980  -3.714   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.486  -2.801   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    6   10                                                       
CONECT    6    5   15                                                       
CONECT    7    8   14                                                       
CONECT    8    7   16                                                       
CONECT    9   11   13                                                       
CONECT   10    5   20                                                       
CONECT   11    9   19                                                       
CONECT   12   13   17                                                       
CONECT   13    1    9   12                                                  
CONECT   14    2    7   19                                                  
CONECT   15    6   16   19                                                  
CONECT   16    8   15   20                                                  
CONECT   17   12   21   22                                                  
CONECT   18   20   23   24                                                  
CONECT   19    3   11   14   15                                             
CONECT   20    4   10   16   18                                             
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

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3D PDB for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)
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SMILES for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)
CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O
Download
INCHI for NP0335313 (ent-1(10)-Halimene-15,19-dioic acid)
InChI=1/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)
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View in JSmol
Synonyms
ValueSource
ent-1(10)-Halimene-15,19-dioateGenerator
Chemical FormulaC20H32O4
Average Mass336.4720 Da
Monoisotopic Mass336.23006 Da
IUPAC Name5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
Traditional Name5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O
InChI Identifier
InChI=1/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)
InChI KeyRGUIVLSKJWVPDX-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentCarbocyclic fatty acids  
Alternative Parents
Substituents
  • Carbocyclic fatty acid
    • 

  • Medium-chain fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Branched fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.66ChemAxon
pKa (Strongest Acidic)4.53ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.88 m³·mol⁻¹ChemAxon
Polarizability37.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available