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Showing NP-Card for 10-Nonacosanone (NP0047714)

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Record Information
Version2.0
Created at2022-03-17 20:44:44 UTC
Updated at2022-03-17 20:44:45 UTC
NP-MRD IDNP0047714
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-Nonacosanone
Description10-Nonacosanone, also known as ginnone or celidonione, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 10-nonacosanone is considered to be an oxygenated hydrocarbon lipid molecule. 10-Nonacosanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 10-Nonacosanone has been detected, but not quantified in, a few different foods, such as brussel sprouts, fats and oils, and potato. This could make 10-nonacosanone a potential biomarker for the consumption of these foods. 10-Nonacosanone is found in Bupleurum aureum, Clematis vitalba, Euphorbia larica, Foeniculum vulgare, Ginkgo biloba , Pinus koraiensis , Pinus sibirica and Styrax officinalis. A dialkyl ketone that is nonacosane substituted by an oxo group at position 10.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047714 (10-Nonacosanone)


  Mrv1652309272007442D          

 30 29  0  0  0  0            999 V2000
10004.121510006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.405810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.690210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.974610006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.258910006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.543310006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.829710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.114110006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.400510006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.684910006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.969310006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.405810007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.835010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.550710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.264210006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.979910006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.694710006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.409510006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.124510006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.839310006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.554010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.268810006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.983810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.698610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.413410006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.128210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.845110006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.560110006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.274910006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.989710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  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
 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
Download

3D MOL for NP0047714 (10-Nonacosanone)

Download
3D SDF for NP0047714 (10-Nonacosanone)

  Mrv1652309272007442D          

 30 29  0  0  0  0            999 V2000
10004.121510006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.405810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.690210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.974610006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.258910006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.543310006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.829710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.114110006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.400510006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.684910006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.969310006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.405810007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.835010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.550710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.264210006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.979910006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.694710006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.409510006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.124510006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.839310006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.554010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.268810006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.983810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.698610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.413410006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.128210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.845110006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.560110006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.274910006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.989710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  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
 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3

> <INCHI_KEY>
ZPVRGRJHOPAZOE-UHFFFAOYSA-N

> <FORMULA>
C29H58O

> <MOLECULAR_WEIGHT>
422.7702

> <EXACT_MASS>
422.448766478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.78556273441556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosan-10-one

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
12.176999462333331

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
135.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ginnone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047714 (10-Nonacosanone)
Download
PDB for NP0047714 (10-Nonacosanone)
HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8674.3608678.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8673.0248679.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8671.6888678.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8670.3538679.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.0178678.522   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.6818679.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.3498678.522   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.0138679.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.6818678.522   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.3458679.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.0098678.522   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8673.0248680.831   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8675.6928679.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8677.0288678.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8678.3608679.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8679.6968678.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8681.0308679.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8682.3648678.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8683.6998679.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8685.0338678.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8686.3688679.290   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8687.7028678.522   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8689.0378679.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8690.3718678.522   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8691.7058679.290   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8693.0398678.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8694.3788679.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8695.7128678.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8697.0478679.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8698.3818678.522   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3   12                                                  
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                                                            
CONECT   12    2                                                            
CONECT   13    1   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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

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3D PDB for NP0047714 (10-Nonacosanone)
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SMILES for NP0047714 (10-Nonacosanone)
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
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INCHI for NP0047714 (10-Nonacosanone)
InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3
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Synonyms
ValueSource
GinnoneChEBI
CelidonioneHMDB
Nonacosan-10-oneHMDB
GinnonPhytoBank
Chemical FormulaC29H58O
Average Mass422.7702 Da
Monoisotopic Mass422.44877 Da
IUPAC Namenonacosan-10-one
Traditional Nameginnone
CAS Registry Number504-56-3
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3
InChI KeyZPVRGRJHOPAZOE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. gemmiferaFooDB
Bupleurum aureumLOTUS Database
Clematis vitalbaLOTUS Database
Euphorbia laricaPlant
Foeniculum vulgareLOTUS Database
Ginkgo bilobaPlant
Pinus koraiensisPlant
Pinus sibiricaPlant
Solanum tuberosumFooDB
Styrax officinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP10.49ALOGPS
logP12.18ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity135.87 m³·mol⁻¹ChemAxon
Polarizability60.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033719  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011838  
KNApSAcK IDC00001262  
Chemspider ID390213  
KEGG Compound IDC08386  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441490  
PDB IDNot Available
ChEBI ID7612  
Good Scents IDNot Available
References
General ReferencesNot Available