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Showing NP-Card for (Z)-alpha-Bergamotenoic acid (NP0335364)

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Record Information
Version2.0
Created at2024-09-11 01:16:00 UTC
Updated at2024-09-11 01:16:01 UTC
NP-MRD IDNP0335364
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-alpha-Bergamotenoic acid
Description(Z)-alpha-Bergamotenoic acid is also known as (Z)-a-bergamotenoate. Based on a literature review very few articles have been published on (Z)-alpha-Bergamotenoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335364 ((Z)-alpha-Bergamotenoic acid)


  Mrv2104 05262303482D          

 17 18  0  0  0  0            999 V2000
   -2.5000    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  9 10  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
Download

3D MOL for NP0335364 ((Z)-alpha-Bergamotenoic acid)

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3D SDF for NP0335364 ((Z)-alpha-Bergamotenoic acid)

  Mrv2104 05262303482D          

 17 18  0  0  0  0            999 V2000
   -2.5000    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  9 10  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CCC1(C)C2CC1C(C)=CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5+

> <INCHI_KEY>
CTORLPNPQPAKGI-VZUCSPMQNA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.663151282286115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-enoic acid

> <JCHEM_LOGP>
3.6530683203333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.864757637353441

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
70.2421

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335364 ((Z)-alpha-Bergamotenoic acid)
Download
PDB for NP0335364 ((Z)-alpha-Bergamotenoic 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      -4.667   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.005  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.005   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335   1.922   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.001  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.671  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.671   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.663  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.998   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.332  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.667   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.332  -1.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.001  -0.385   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.667   1.925   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.335   0.385   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5    8    9                                             
CONECT    5    4    6   17                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15   16                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    3    5                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for NP0335364 ((Z)-alpha-Bergamotenoic acid)
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SMILES for NP0335364 ((Z)-alpha-Bergamotenoic acid)
C\C(=C/CCC1(C)C2CC1C(C)=CC2)C(O)=O
Download
INCHI for NP0335364 ((Z)-alpha-Bergamotenoic acid)
InChI=1/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5+
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View in JSmol
Synonyms
ValueSource
(Z)-a-BergamotenoateGenerator
(Z)-a-Bergamotenoic acidGenerator
(Z)-alpha-BergamotenoateGenerator
(Z)-Α-bergamotenoateGenerator
(Z)-Α-bergamotenoic acidGenerator
Chemical FormulaC15H22O2
Average Mass234.3390 Da
Monoisotopic Mass234.16198 Da
IUPAC Name(2E)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-enoic acid
Traditional Name(2E)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-enoic acid
CAS Registry NumberNot Available
SMILES
C\C(=C/CCC1(C)C2CC1C(C)=CC2)C(O)=O
InChI Identifier
InChI=1/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5+
InChI KeyCTORLPNPQPAKGI-VZUCSPMQNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.65ChemAxon
pKa (Strongest Acidic)4.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.24 m³·mol⁻¹ChemAxon
Polarizability27.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 References