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Showing NP-Card for Gibberellin A120 (NP0048992)

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Record Information
Version2.0
Created at2022-03-17 21:05:25 UTC
Updated at2022-03-17 21:05:25 UTC
NP-MRD IDNP0048992
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A120
DescriptionGibberellin A120 belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin A120 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gibberellin A120 has been detected, but not quantified in, fruits and peachs. Gibberellin A120 is found in Gibberella fujikuroi, Ornithogalum thyrsoides and Prunus persica L. . This could make gibberellin A120 a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048992 (Gibberellin A120)


  Mrv0541 02241215522D          

 23 27  0  0  0  0            999 V2000
   -1.0128    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
Download

3D MOL for NP0048992 (Gibberellin A120)

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3D SDF for NP0048992 (Gibberellin A120)

  Mrv0541 02241215522D          

 23 27  0  0  0  0            999 V2000
   -1.0128    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC=CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21)

> <INCHI_KEY>
WKDIZCSRKTURDM-UHFFFAOYSA-N

> <FORMULA>
C19H22O4

> <MOLECULAR_WEIGHT>
314.3756

> <EXACT_MASS>
314.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17510108195944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.585116655666667

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.357564107095694

> <JCHEM_PKA_STRONGEST_BASIC>
-7.145345117447542

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
83.52589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048992 (Gibberellin A120)
Download
PDB for NP0048992 (Gibberellin A120)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.891   0.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.646  -0.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.599   0.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.119   1.571   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.428   1.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.465   2.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.961   2.369   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.429   0.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.389  -0.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.106  -0.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.130   0.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.647   2.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.135   2.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.369  -1.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.528  -0.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.878  -1.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.646  -2.338   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.980  -3.108   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.689  -3.108   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.428   3.108   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.389   1.306   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.878   1.704   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.159  -1.568   0.000  0.00  0.00           C+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4   10   14                                             
CONECT    4    3    5   13                                                  
CONECT    5    1    4    6   20                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    8   21   23                                             
CONECT   10    3   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13    4   12                                                       
CONECT   14    3   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21    9   20   22                                                  
CONECT   22   21                                                            
CONECT   23    9                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

Download
3D PDB for NP0048992 (Gibberellin A120)
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SMILES for NP0048992 (Gibberellin A120)
CC12CC=CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O
Download
INCHI for NP0048992 (Gibberellin A120)
InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21)
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View in JSmol
Synonyms
ValueSource
11-Methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylateGenerator
Chemical FormulaC19H22O4
Average Mass314.3756 Da
Monoisotopic Mass314.15181 Da
IUPAC Name11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid
Traditional Name11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid
CAS Registry Number59102-35-1
SMILES
CC12CC=CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O
InChI Identifier
InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21)
InChI KeyWKDIZCSRKTURDM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fusarium fujikuroiFungi
Ornithogalum thyrsoidesPlant
Prunus persicaFooDB
Prunus persica L.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC19-gibberellin 6-carboxylic acids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.87ALOGPS
logP2.59ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity83.53 m³·mol⁻¹ChemAxon
Polarizability33.18 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038013  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017218  
KNApSAcK IDC00007332  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74413650  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References