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Showing NP-Card for Gibberellin A70 (NP0048993)

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Record Information
Version2.0
Created at2022-03-17 21:05:26 UTC
Updated at2022-03-17 21:05:26 UTC
NP-MRD IDNP0048993
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A70
DescriptionGibberellin A70, also known as GA70, 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 A70 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gibberellin A70 has been detected, but not quantified in, barley and fruits. Gibberellin A70 is found in Cibotium glaucum, Cyathea australis, Hordeum vulgare , Lygodium circinatum, Malus domestica and Prunus persica . This could make gibberellin A70 a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048993 (Gibberellin A70)


  Mrv0541 02241208112D          

 24 28  0  0  0  0            999 V2000
   -1.0128   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.7839    0.0000 O   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  1  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
 12 24  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 NP0048993 (Gibberellin A70)

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3D SDF for NP0048993 (Gibberellin A70)

  Mrv0541 02241208112D          

 24 28  0  0  0  0            999 V2000
   -1.0128   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    1.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.7839    0.0000 O   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  1  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
 12 24  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>
NP0048993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC3(OC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)

> <INCHI_KEY>
IPHNMKITOREFLW-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.662626683929105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4823660553333327

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.871749335118217

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288356176619662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8549346649237624

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.15579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-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 NP0048993 (Gibberellin A70)
Download
PDB for NP0048993 (Gibberellin A70)
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  -0.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.646  -1.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.599  -0.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.119   1.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.428   1.346   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.465   2.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.961   2.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.429   0.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.389  -0.455   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.106  -0.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.130   0.718   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.647   2.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.135   2.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.369  -1.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.528  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.878  -1.513   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.646  -2.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.980  -3.330   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.689  -3.330   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.428   2.886   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.389   1.085   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.878   1.483   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.159  -1.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.672   3.330   0.000  0.00  0.00           O+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   24                                                  
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                                                            
CONECT   24   12                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

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3D PDB for NP0048993 (Gibberellin A70)
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SMILES for NP0048993 (Gibberellin A70)
CC12CCCC3(OC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O
Download
INCHI for NP0048993 (Gibberellin A70)
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)
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View in JSmol
Synonyms
ValueSource
GA70HMDB
4-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylateGenerator
Chemical FormulaC19H24O5
Average Mass332.3909 Da
Monoisotopic Mass332.16237 Da
IUPAC Name4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Traditional Name4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
CAS Registry Number52846-39-6
SMILES
CC12CCCC3(OC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O
InChI Identifier
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)
InChI KeyIPHNMKITOREFLW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Cibotium glaucumPlant
Cyathea australisPlant
Hordeum vulgarePlant
Lygodium circinatumPlant
Malus domesticaPlant
Malus pumilaFooDB
Prunus persicaPlant
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
logP1.26ALOGPS
logP1.48ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.16 m³·mol⁻¹ChemAxon
Polarizability34.66 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038014  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017221  
KNApSAcK IDC00000069  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752273  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References