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Showing NP-Card for petroselinate (NP0334698)

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Record Information
Version2.0
Created at2024-09-10 19:34:28 UTC
Updated at2024-09-10 19:34:28 UTC
NP-MRD IDNP0334698
Secondary Accession NumbersNone
Natural Product Identification
Common Namepetroselinate
DescriptionPetroselinate, also known as petroselinic 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. Petroselinate is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334698 (petroselinate)


  Mrv0541 02231219212D          

 20 19  0  0  0  0            999 V2000
   21.6000  -11.3735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3145  -10.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0304   -7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7449   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0304   -8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7449   -6.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159   -8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4594   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159   -9.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4594   -5.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6015  -10.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1739   -4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6015  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1724  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4580  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1739   -3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8870  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7435  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0291  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3145  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   1  -1
M  END
Download

3D MOL for NP0334698 (petroselinate)

Download
3D SDF for NP0334698 (petroselinate)

  Mrv0541 02231219212D          

 20 19  0  0  0  0            999 V2000
   21.6000  -11.3735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3145  -10.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0304   -7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7449   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0304   -8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7449   -6.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159   -8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4594   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3159   -9.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4594   -5.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6015  -10.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1739   -4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6015  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1724  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4580  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1739   -3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8870  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7435  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0291  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3145  -10.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
NP0334698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC\C=C/CCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-

> <INCHI_KEY>
CNVZJPUDSLNTQU-SEYXRHQNSA-M

> <FORMULA>
C18H33O2

> <MOLECULAR_WEIGHT>
281.4534

> <EXACT_MASS>
281.2480553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35670017438066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-octadec-6-enoate

> <ALOGPS_LOGP>
7.75

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.23929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
petroselinate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334698 (petroselinate)
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PDB for NP0334698 (petroselinate)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.320 -21.231   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      41.654 -18.921   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      52.323 -14.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.657 -13.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.323 -15.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      53.657 -11.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.990 -16.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      54.991 -11.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.990 -18.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.991  -9.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.656 -18.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.325  -8.910   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.656 -20.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.988 -20.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.655 -21.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      56.325  -7.370   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.322 -21.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.321 -20.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.988 -21.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.654 -20.461   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   16                                                       
CONECT   13   11   17                                                       
CONECT   14   15   17                                                       
CONECT   15   14   18                                                       
CONECT   16   12                                                            
CONECT   17   13   14                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1    2   19                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0334698 (petroselinate)
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SMILES for NP0334698 (petroselinate)
CCCCCCCCCCC\C=C/CCCCC([O-])=O
Download
INCHI for NP0334698 (petroselinate)
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-
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Synonyms
ValueSource
(6Z)-OctadecenoateChEBI
(6Z)-PetroselinateChEBI
(Z)-6-OctadecenoateChEBI
cis-Delta(6)-OctadecenoateChEBI
cis-Octadec-6-enoateChEBI
cis-Omega-12-octadecenoateChEBI
cis-PetroselinateChEBI
(6Z)-Octadecenoic acidGenerator
(6Z)-Petroselinic acidGenerator
(Z)-6-Octadecenoic acidGenerator
cis-delta(6)-Octadecenoic acidGenerator
cis-Δ(6)-octadecenoateGenerator
cis-Δ(6)-octadecenoic acidGenerator
cis-Octadec-6-enoic acidGenerator
cis-Omega-12-octadecenoic acidGenerator
cis-Petroselinic acidGenerator
Petroselinic acidGenerator
PetroselinateGenerator
(6Z)-6-OctadecenoateHMDB
(6Z)-6-Octadecenoic acidHMDB
(6Z)-Octadec-6-enoateHMDB
(6Z)-Octadec-6-enoic acidHMDB
cis-6-OctadecenoateHMDB
cis-6-Octadecenoic acidHMDB
Chemical FormulaC18H33O2
Average Mass281.4534 Da
Monoisotopic Mass281.24806 Da
IUPAC Name(6Z)-octadec-6-enoate
Traditional Namepetroselinate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC\C=C/CCCCC([O-])=O
InChI Identifier
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-
InChI KeyCNVZJPUDSLNTQU-SEYXRHQNSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP7.75ALOGPS
logP6.78ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity98.24 m³·mol⁻¹ChemAxon
Polarizability36.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031099  
KNApSAcK IDNot Available
Chemspider ID4574391  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPetroselinic acid  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID32375  
Good Scents IDNot Available
References
General ReferencesNot Available