Np mrd loader

Showing NP-Card for Gibberellin A65 (NP0048635)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:59:43 UTC
Updated at2022-03-17 20:59:43 UTC
NP-MRD IDNP0048635
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A65
DescriptionGibberellin A65, also known as GA65, belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. Gibberellin A65 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gibberellin A65 has been detected, but not quantified in, fats and oils and sunflowers. This could make gibberellin A65 a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048635 (Gibberellin A65)


  Mrv0541 05061309232D          

 26 29  0  0  0  0            999 V2000
   -0.6002    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    2.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    3.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 10  1  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
M  END
Download

3D MOL for NP0048635 (Gibberellin A65)

Download
3D SDF for NP0048635 (Gibberellin A65)

  Mrv0541 05061309232D          

 26 29  0  0  0  0            999 V2000
   -0.6002    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    2.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    3.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 10  1  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CCCC2(C=O)C3CCC4CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-11-4-5-12-19(9-21)7-3-6-18(2,17(25)26)14(19)13(16(23)24)20(12,8-11)15(10)22/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
XIYAYYIGCSWTQO-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.03287736166611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-formyl-14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5441793523333343

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.608819823622207

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9391972340711865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1867239363141877

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
91.15579999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048635 (Gibberellin A65)
Download
PDB for NP0048635 (Gibberellin A65)
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      -1.120   3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.096   5.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.155   1.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.752  -0.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.345   0.063   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.269   3.282   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.768   1.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.051   2.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.231   0.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.353   2.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.886   1.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.987   1.554   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.174   4.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.609   3.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.657   3.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.861   5.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.070   5.252   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.996   4.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.495   1.944   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.073   2.937   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.413  -0.560   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.597   5.378   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.399   6.068   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.011   6.610   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.652   6.734   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.563   4.873   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   18                                                            
CONECT    3    6    7                                                       
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    3   18                                                       
CONECT    7    3   19                                                       
CONECT    8   11   20                                                       
CONECT    9   19   21                                                       
CONECT   10    1   11   15                                                  
CONECT   11    4    8   10                                                  
CONECT   12    5   19   20                                                  
CONECT   13   14   16   20                                                  
CONECT   14   13   18   19                                                  
CONECT   15   10   20   22                                                  
CONECT   16   13   23   24                                                  
CONECT   17   18   25   26                                                  
CONECT   18    2    6   14   17                                             
CONECT   19    7    9   12   14                                             
CONECT   20    8   12   13   15                                             
CONECT   21    9                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

Download
3D PDB for NP0048635 (Gibberellin A65)
Download
SMILES for NP0048635 (Gibberellin A65)
CC1(CCCC2(C=O)C3CCC4CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O
Download
INCHI for NP0048635 (Gibberellin A65)
InChI=1S/C20H26O6/c1-10-11-4-5-12-19(9-21)7-3-6-18(2,17(25)26)14(19)13(16(23)24)20(12,8-11)15(10)22/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)
Download
View in JSmol
Synonyms
ValueSource
GA65HMDB
8-Formyl-14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylateGenerator
Chemical FormulaC20H26O6
Average Mass362.4168 Da
Monoisotopic Mass362.17294 Da
IUPAC Name8-formyl-14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
Traditional Name8-formyl-14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
CAS Registry Number79515-13-2
SMILES
CC1(CCCC2(C=O)C3CCC4CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C20H26O6/c1-10-11-4-5-12-19(9-21)7-3-6-18(2,17(25)26)14(19)13(16(23)24)20(12,8-11)15(10)22/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)
InChI KeyXIYAYYIGCSWTQO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Helianthus annuus L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC20-gibberellin 6-carboxylic acids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic 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
logP1.58ALOGPS
logP1.54ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity91.16 m³·mol⁻¹ChemAxon
Polarizability37.03 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036899  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015861  
KNApSAcK IDC00000065  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14160539  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References