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Showing NP-Card for Abundisporin C (NP0331912)

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Record Information
Version1.0
Created at2023-10-05 12:01:30 UTC
Updated at2024-04-19 09:55:38 UTC
NP-MRD IDNP0331912
Secondary Accession NumbersNone
Natural Product Identification
Common NameAbundisporin C
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331912 (Abundisporin C)


  Mrv2104 10052312012D          

 19 20  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  6  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
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3D MOL for NP0331912 (Abundisporin C)

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3D SDF for NP0331912 (Abundisporin C)

  Mrv2104 10052312012D          

 19 20  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  6  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](O)C(CO)=C[C@@]1(C)CCC[C@@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O4/c1-13-4-3-5-14(2,12(17)18)11(13)6-10(16)9(7-13)8-15/h7,10-11,15-16H,3-6,8H2,1-2H3,(H,17,18)/t10-,11+,13+,14+/m0/s1

> <INCHI_KEY>
UHKFQRRVWXNPCL-OIMNJJJWSA-N

> <FORMULA>
C14H22O4

> <MOLECULAR_WEIGHT>
254.326

> <EXACT_MASS>
254.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.49628450440577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aR,7S,8aR)-7-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
1.115524936666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.433783435140311

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.540442984577408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761055135482848

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
68.0078

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,7S,8aR)-7-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0331912 (Abundisporin C)
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PDB for NP0331912 (Abundisporin C)
HEADER    PROTEIN                                 05-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-23         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.131   2.627   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.174   0.912   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   19                                             
CONECT    3    2    4   11   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    2                                                       
CONECT   11    3                                                            
CONECT   12    3   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0331912 (Abundisporin C)
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SMILES for NP0331912 (Abundisporin C)
[H][C@@]12C[C@H](O)C(CO)=C[C@@]1(C)CCC[C@@]2(C)C(O)=O
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INCHI for NP0331912 (Abundisporin C)
InChI=1S/C14H22O4/c1-13-4-3-5-14(2,12(17)18)11(13)6-10(16)9(7-13)8-15/h7,10-11,15-16H,3-6,8H2,1-2H3,(H,17,18)/t10-,11+,13+,14+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H22O4
Average Mass254.3260 Da
Monoisotopic Mass254.15181 Da
IUPAC Name(1R,4aR,7S,8aR)-7-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
Traditional Name(1R,4aR,7S,8aR)-7-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@H](O)C(CO)=C[C@@]1(C)CCC[C@@]2(C)C(O)=O
InChI Identifier
InChI=1S/C14H22O4/c1-13-4-3-5-14(2,12(17)18)11(13)6-10(16)9(7-13)8-15/h7,10-11,15-16H,3-6,8H2,1-2H3,(H,17,18)/t10-,11+,13+,14+/m0/s1
InChI KeyUHKFQRRVWXNPCL-OIMNJJJWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
FAILED_TO_DETECT NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)sherif_elsayed@pharma.asu.edu.egNot AvailableNot Available2023-10-05View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)sherif_elsayed@pharma.asu.edu.egNot AvailableNot Available2023-10-05View Spectrum
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
logP1.12ChemAxon
pKa (Strongest Acidic)4.54ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.01 m³·mol⁻¹ChemAxon
Polarizability27.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available