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Showing NP-Card for Isodomoic acid F (NP0341767)

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Record Information
Version2.0
Created at2024-09-12 10:46:14 UTC
Updated at2024-09-12 10:46:14 UTC
NP-MRD IDNP0341767
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsodomoic acid F
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341767 (Isodomoic acid F)


  Mrv2104 05272313182D          

 22 22  0  0  0  0            999 V2000
    0.1218   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    0.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1596    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -1.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
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3D MOL for NP0341767 (Isodomoic acid F)

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3D SDF for NP0341767 (Isodomoic acid F)

  Mrv2104 05272313182D          

 22 22  0  0  0  0            999 V2000
    0.1218   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    0.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -1.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1596    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -1.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](\C=C/C=C(/C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10?,11?,13?/s2

> <INCHI_KEY>
VZFRNCSOCOPNDB-ZGBUXAPJNA-N

> <FORMULA>
C15H21NO6

> <MOLECULAR_WEIGHT>
311.334

> <EXACT_MASS>
311.1368874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.03398391859688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2Z,4Z,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-1.7909643388701357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.215593274975397

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.682276677553546

> <JCHEM_PKA_STRONGEST_BASIC>
11.590344822229437

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
79.03399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2Z,4Z,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0341767 (Isodomoic acid F)
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PDB for NP0341767 (Isodomoic acid F)
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       0.227  -0.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.727   2.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.007   2.828   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.407   0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.300   2.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.495  -2.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.901   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.478  -1.325   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.717   1.409   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.685  -3.021   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.003  -1.539   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.087   4.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.413   2.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.413   0.662   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.785  -0.038   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.031   0.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.031   2.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.323   0.029   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.403  -1.509   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.520   0.998   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.740  -2.936   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.926  -2.762   0.000  0.00  0.00           O+0
CONECT    1    4    6                                                       
CONECT    2    5    9                                                       
CONECT    3    5   12   13                                                  
CONECT    4    1    5    7                                                  
CONECT    5    2    3    4                                                  
CONECT    6    1   10   21                                                  
CONECT    7    4    8    9                                                  
CONECT    8    7   11   22                                                  
CONECT    9    2    7                                                       
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    3                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    6                                                            
CONECT   22    8                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0341767 (Isodomoic acid F)
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SMILES for NP0341767 (Isodomoic acid F)
C[C@H](\C=C/C=C(/C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O
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INCHI for NP0341767 (Isodomoic acid F)
InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10?,11?,13?/s2
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SynonymsNot Available
Chemical FormulaC15H21NO6
Average Mass311.3340 Da
Monoisotopic Mass311.13689 Da
IUPAC Name4-[(2Z,4Z,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
Traditional Name4-[(2Z,4Z,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@H](\C=C/C=C(/C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10?,11?,13?/s2
InChI KeyVZFRNCSOCOPNDB-ZGBUXAPJNA-N
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
logP-1.8ChemAxon
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)11.59ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area123.93 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity79.03 m³·mol⁻¹ChemAxon
Polarizability31.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available