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Showing NP-Card for (10e)-pentadec-10-en-6,8-diynoic acid (NP0250056)

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Record Information
Version2.0
Created at2022-09-07 12:47:19 UTC
Updated at2022-09-07 12:47:19 UTC
NP-MRD IDNP0250056
Secondary Accession NumbersNone
Natural Product Identification
Common Name(10e)-pentadec-10-en-6,8-diynoic acid
Description10E-pentadecen-6,8-diynoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (10e)-pentadec-10-en-6,8-diynoic acid is found in Heisteria acuminata. Based on a literature review very few articles have been published on 10e-pentadecen-6,8-diynoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)


  Mrv1652309072214472D          

 17 16  0  0  0  0            999 V2000
   -2.5263    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 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  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
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3D MOL for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)

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3D SDF for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)

  Mrv1652309072214472D          

 17 16  0  0  0  0            999 V2000
   -2.5263    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 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  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\C#CC#CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,11-14H2,1H3,(H,16,17)/b6-5+

> <INCHI_KEY>
VLPCQMHZJMTSIW-AATRIKPKSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.323

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.128016143791914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-pentadec-10-en-6,8-diynoic acid

> <JCHEM_LOGP>
4.619505785333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.736372183501419

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.32199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-pentadec-10-en-6,8-diynoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)
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PDB for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.716  12.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.716  11.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.382  10.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.382   8.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048   6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.953   4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)
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SMILES for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)
CCCC\C=C\C#CC#CCCCCC(O)=O
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INCHI for NP0250056 ((10e)-pentadec-10-en-6,8-diynoic acid)
InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,11-14H2,1H3,(H,16,17)/b6-5+
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Synonyms
ValueSource
10E-Pentadecen-6,8-diynoateGenerator
Chemical FormulaC15H20O2
Average Mass232.3230 Da
Monoisotopic Mass232.14633 Da
IUPAC Name(10E)-pentadec-10-en-6,8-diynoic acid
Traditional Name(10E)-pentadec-10-en-6,8-diynoic acid
CAS Registry NumberNot Available
SMILES
CCCC\C=C\C#CC#CCCCCC(O)=O
InChI Identifier
InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,11-14H2,1H3,(H,16,17)/b6-5+
InChI KeyVLPCQMHZJMTSIW-AATRIKPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Heisteria acuminataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP4.62ChemAxon
pKa (Strongest Acidic)3.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity72.32 m³·mol⁻¹ChemAxon
Polarizability29.13 ųChemAxon
Number of Rings0ChemAxon
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 IDC00049899  
Chemspider ID8619372  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10443953  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]