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Showing NP-Card for (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid (NP0337749)

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Record Information
Version2.0
Created at2024-09-11 12:13:25 UTC
Updated at2024-09-11 12:13:26 UTC
NP-MRD IDNP0337749
Secondary Accession NumbersNone
Natural Product Identification
Common Name(9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)


  Mrv2104 05262314452D          

 21 20  0  0  0  0            999 V2000
    4.2355    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
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3D MOL for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)

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3D SDF for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)

  Mrv2104 05262314452D          

 21 20  0  0  0  0            999 V2000
    4.2355    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C\C=C\C=C\C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3+,8-6+,14-11+

> <INCHI_KEY>
RIGGEAZDTKMXSI-JPAZTHTMNA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.435

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12432162712614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <JCHEM_LOGP>
4.829144070666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677819372834

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745528848416

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759708673155044

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.15089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)
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PDB for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       7.906  15.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.573  14.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.573  13.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.239  12.265   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.239  10.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.573   9.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.573   8.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   19                                                  
CONECT   18   16   20   21                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

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3D PDB for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)
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SMILES for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)
CC\C=C\C\C=C\C=C\C(O)CCCCCCCC(O)=O
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INCHI for NP0337749 ((9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid)
InChI=1/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3+,8-6+,14-11+
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SynonymsNot Available
Chemical FormulaC18H30O3
Average Mass294.4350 Da
Monoisotopic Mass294.21949 Da
IUPAC Name(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid
Traditional Name(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C\C\C=C\C=C\C(O)CCCCCCCC(O)=O
InChI Identifier
InChI=1/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3+,8-6+,14-11+
InChI KeyRIGGEAZDTKMXSI-JPAZTHTMNA-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
logP4.83ChemAxon
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity91.15 m³·mol⁻¹ChemAxon
Polarizability37.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available