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Showing NP-Card for Tsibulin 2 (NP0048759)

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Record Information
Version2.0
Created at2022-03-17 21:01:44 UTC
Updated at2022-03-17 21:01:44 UTC
NP-MRD IDNP0048759
Secondary Accession NumbersNone
Natural Product Identification
Common NameTsibulin 2
DescriptionTsibulin 2 belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Tsibulin 2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Tsibulin 2 has been detected, but not quantified in, garden onions and onion-family vegetables. Tsibulin 2 is found in Botrytis cinerea. This could make tsibulin 2 a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048759 (Tsibulin 2)


  Mrv0541 05061309462D          

 13 13  0  0  0  0            999 V2000
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
Download

3D MOL for NP0048759 (Tsibulin 2)

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3D SDF for NP0048759 (Tsibulin 2)

  Mrv0541 05061309462D          

 13 13  0  0  0  0            999 V2000
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -4.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1CC(=O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3

> <INCHI_KEY>
XVMHOOYMJFUEQW-UHFFFAOYSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.553234511144503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hexylcyclopentane-1,3-dione

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.1421718416666664

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.749713123016223

> <JCHEM_PKA_STRONGEST_BASIC>
-7.23099340780038

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
51.91910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hexylcyclopentane-1,3-dione

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048759 (Tsibulin 2)
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PDB for NP0048759 (Tsibulin 2)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.980  -5.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.734  -7.812   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.542  -6.637   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.590  -8.842   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    9                                                       
CONECT    7    9   10                                                       
CONECT    8   10   11                                                       
CONECT    9    6    7   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    8    9   13                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0048759 (Tsibulin 2)
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SMILES for NP0048759 (Tsibulin 2)
CCCCCCC1CC(=O)CC1=O
Download
INCHI for NP0048759 (Tsibulin 2)
InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3
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SynonymsNot Available
Chemical FormulaC11H18O2
Average Mass182.2594 Da
Monoisotopic Mass182.13068 Da
IUPAC Name4-hexylcyclopentane-1,3-dione
Traditional Name4-hexylcyclopentane-1,3-dione
CAS Registry Number126624-27-9
SMILES
CCCCCCC1CC(=O)CC1=O
InChI Identifier
InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3
InChI KeyXVMHOOYMJFUEQW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Botrytis cinerea-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentBeta-diketones  
Alternative Parents
Substituents
  • 1,3-diketone
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP3.08ALOGPS
logP3.14ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.92 m³·mol⁻¹ChemAxon
Polarizability21.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037388  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016430  
KNApSAcK IDNot Available
Chemspider ID13512621  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14391671  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available