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Showing NP-Card for 2-cis-abscisate (NP0339646)

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Record Information
Version2.0
Created at2024-09-11 22:51:56 UTC
Updated at2024-09-11 22:51:57 UTC
NP-MRD IDNP0339646
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-cis-abscisate
Description Based on a literature review very few articles have been published on 2-cis-abscisate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339646 (2-cis-abscisate)


  Mrv2104 05272301242D          

 19 19  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    5.5217    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4475    3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  1  15  -1
M  END
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3D MOL for NP0339646 (2-cis-abscisate)

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3D SDF for NP0339646 (2-cis-abscisate)

  Mrv2104 05272301242D          

 19 19  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    5.5217    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4475    3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
NP0339646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1

> <INCHI_KEY>
JLIDBLDQVAYHNE-UHFFFAOYNA-M

> <FORMULA>
C15H19O4

> <MOLECULAR_WEIGHT>
263.314

> <EXACT_MASS>
263.128882672

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.92550422585135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

> <JCHEM_LOGP>
2.0932754933333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.40351825809381

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.50447482543238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.497654525149326

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
85.8135

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339646 (2-cis-abscisate)
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PDB for NP0339646 (2-cis-abscisate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.427   4.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.704   6.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.520   7.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.797   9.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.742   9.055   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.613  10.307   0.000  0.00  0.00           O-1
HETATM   16  C   UNK     0      -0.835   6.389   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.057   3.670   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.539   1.594   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.816   2.846   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   18   19                                             
CONECT    8    7    2    9   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
CONECT   17    8                                                            
CONECT   18    7                                                            
CONECT   19    7                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0339646 (2-cis-abscisate)
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SMILES for NP0339646 (2-cis-abscisate)
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC([O-])=O
Download
INCHI for NP0339646 (2-cis-abscisate)
InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1
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View in JSmol
Synonyms
ValueSource
2-cis-Abscisic acidGenerator
Chemical FormulaC15H19O4
Average Mass263.3140 Da
Monoisotopic Mass263.12888 Da
IUPAC Name5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
Traditional Name5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CAS Registry NumberNot Available
SMILES
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC([O-])=O
InChI Identifier
InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1
InChI KeyJLIDBLDQVAYHNE-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.09ChemAxon
pKa (Strongest Acidic)4.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.43 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.81 m³·mol⁻¹ChemAxon
Polarizability27.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available