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Showing NP-Card for dihydrosterculate (NP0339892)

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Record Information
Version2.0
Created at2024-09-12 00:05:01 UTC
Updated at2024-09-12 00:05:02 UTC
NP-MRD IDNP0339892
Secondary Accession NumbersNone
Natural Product Identification
Common Namedihydrosterculate
Description dihydrosterculate was first documented in 2024 (PMID: 38662909). Based on a literature review very few articles have been published on dihydrosterculate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339892 (dihydrosterculate)


  Mrv2104 05272302372D          

 21 21  0  0  0  0            999 V2000
   -4.6993   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  1  21  -1
M  END
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3D MOL for NP0339892 (dihydrosterculate)

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3D SDF for NP0339892 (dihydrosterculate)

  Mrv2104 05272302372D          

 21 21  0  0  0  0            999 V2000
   -4.6993   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
NP0339892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1CC1CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1

> <INCHI_KEY>
PDXZQLDUVAKMBQ-UHFFFAOYNA-M

> <FORMULA>
C19H35O2

> <MOLECULAR_WEIGHT>
295.488

> <EXACT_MASS>
295.264253947

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42111595421717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-octylcyclopropyl)octanoate

> <JCHEM_LOGP>
6.811463732666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786699107349

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
99.8167

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-octylcyclopropyl)octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339892 (dihydrosterculate)
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PDB for NP0339892 (dihydrosterculate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.772  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.438  -4.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.105  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.105  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.771   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437   2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.207   4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   4.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   4.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.207   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   4.977   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   2.667   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0339892 (dihydrosterculate)
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SMILES for NP0339892 (dihydrosterculate)
CCCCCCCCC1CC1CCCCCCCC([O-])=O
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INCHI for NP0339892 (dihydrosterculate)
InChI=1/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1
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Synonyms
ValueSource
Dihydrosterculic acidGenerator
Chemical FormulaC19H35O2
Average Mass295.4880 Da
Monoisotopic Mass295.26425 Da
IUPAC Name8-(2-octylcyclopropyl)octanoate
Traditional Name8-(2-octylcyclopropyl)octanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1CC1CCCCCCCC([O-])=O
InChI Identifier
InChI=1/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1
InChI KeyPDXZQLDUVAKMBQ-UHFFFAOYNA-M
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
logP6.81ChemAxon
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity99.82 m³·mol⁻¹ChemAxon
Polarizability38.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 LinkSterculic acid  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Omar I, Crotti M, Li C, Pisak K, Czemerys B, Ferla S, van Noord A, Paul CE, Karu K, Ozbalci C, Eggert U, Lloyd R, Barry SM, Castagnolo D: Insights into E. coli Cyclopropane Fatty Acid Synthase (CFAS) Towards Enantioselective Carbene Free Biocatalytic Cyclopropanation. Angew Chem Int Ed Engl. 2024 Jul 15;63(29):e202403493. doi:  10.1002/anie.202403493. Epub 2024 Jun 14. [PubMed:38662909  ]