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Showing NP-Card for Gibberellin A60 (NP0048099)

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Record Information
Version2.0
Created at2022-03-17 20:51:03 UTC
Updated at2022-03-17 20:51:04 UTC
NP-MRD IDNP0048099
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A60
DescriptionGibberellin A60 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 A60 is found in Pinus sativum and Prunus persica . Gibberellin A60 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048099 (Gibberellin A60)


  Mrv0541 02241211122D          

 25 29  0  0  0  0            999 V2000
    2.0086   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  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
M  END
Download

3D MOL for NP0048099 (Gibberellin A60)

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3D SDF for NP0048099 (Gibberellin A60)

  Mrv0541 02241211122D          

 25 29  0  0  0  0            999 V2000
    2.0086   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  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
M  END
> <DATABASE_ID>
NP0048099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
XPVLCCOOMVYREG-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.3903

> <EXACT_MASS>
348.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54727593397571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.5569274803333335

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.949657530728263

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1951243868950545

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049282849307442

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
85.45289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048099 (Gibberellin A60)
Download
PDB for NP0048099 (Gibberellin A60)
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       3.749  -0.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.483  -1.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.925  -0.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.340  -1.412   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.412  -0.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.536   1.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.314   2.289   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.775   2.289   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.412  -2.289   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.483  -2.191   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.236  -3.165   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.730   3.749   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.139   0.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.873  -0.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.873  -2.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.191  -3.555   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.730  -3.067   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.438  -4.042   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.165   4.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.581   2.581   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.022   2.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.022   0.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.385   0.633   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.555   1.314   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.236   2.678   0.000  0.00  0.00           O+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    9   17                                             
CONECT    5    4    6   14                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10                                                            
CONECT   12    7                                                            
CONECT   13   14                                                            
CONECT   14    5   10   13   15                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    4   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22    3    6   21   23                                             
CONECT   23   22   24                                                       
CONECT   24    1   20   23   25                                             
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

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3D PDB for NP0048099 (Gibberellin A60)
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SMILES for NP0048099 (Gibberellin A60)
CC12CCC(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O
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INCHI for NP0048099 (Gibberellin A60)
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H24O6
Average Mass348.3903 Da
Monoisotopic Mass348.15729 Da
IUPAC Name5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Traditional Name5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
CAS Registry Number81826-97-3
SMILES
CC12CCC(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O
InChI Identifier
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)
InChI KeyXPVLCCOOMVYREG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pinus sativumPlant
Prunus persicaPlant
Spinacia oleraceaFooDB
Triticum aestivumFooDB
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 Parents
Substituents
  • 20-norgibberellane-6-carboxylic acid
    • 

  • Diterpene lactone
    • 

  • Caprolactone
    • 

  • Oxepane
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Gamma butyrolactone
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
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
logP0.21ALOGPS
logP0.56ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-0.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity85.45 m³·mol⁻¹ChemAxon
Polarizability35.55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013591  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13071233  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available