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Showing NP-Card for 12-Hydroxy-8,10-octadecadienoic acid (NP0335948)

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Record Information
Version2.0
Created at2024-09-11 04:00:06 UTC
Updated at2024-09-11 04:00:07 UTC
NP-MRD IDNP0335948
Secondary Accession NumbersNone
Natural Product Identification
Common Name12-Hydroxy-8,10-octadecadienoic acid
Description 12-Hydroxy-8,10-octadecadienoic acid was first documented in 2009 (PMID: 19296382). Based on a literature review a small amount of articles have been published on 12-Hydroxy-8,10-octadecadienoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335948 (12-Hydroxy-8,10-octadecadienoic acid)


  Mrv2104 05262306322D          

 21 20  0  0  0  0            999 V2000
    3.9304    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
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3D MOL for NP0335948 (12-Hydroxy-8,10-octadecadienoic acid)

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3D SDF for NP0335948 (12-Hydroxy-8,10-octadecadienoic acid)

  Mrv2104 05262306322D          

 21 20  0  0  0  0            999 V2000
    3.9304    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(O)\C=C\C=C\CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+

> <INCHI_KEY>
XTLVZNQEJRQDTP-KDFHGORWNA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00589453323566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid

> <JCHEM_LOGP>
5.191065727333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677864809054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955292584053116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706297297047

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335948 (12-Hydroxy-8,10-octadecadienoic acid)
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PDB for NP0335948 (12-Hydroxy-8,10-octadecadienoic 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  O   UNK     0       7.337   1.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.337   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.003  -0.769   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.671  -0.769   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.335  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.667  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.669  -0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.003   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.337  -0.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.671   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.337  -2.309   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.671   1.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.337   2.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.003   1.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.669   2.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.335   1.539   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

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3D PDB for NP0335948 (12-Hydroxy-8,10-octadecadienoic acid)
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SMILES for NP0335948 (12-Hydroxy-8,10-octadecadienoic acid)
CCCCCCC(O)\C=C\C=C\CCCCCCC(O)=O
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INCHI for NP0335948 (12-Hydroxy-8,10-octadecadienoic acid)
InChI=1/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
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Synonyms
ValueSource
12-Hydroxy-8,10-octadecadienoateGenerator
Chemical FormulaC18H32O3
Average Mass296.4510 Da
Monoisotopic Mass296.23514 Da
IUPAC Name(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid
Traditional Name(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC(O)\C=C\C=C\CCCCCCC(O)=O
InChI Identifier
InChI=1/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
InChI KeyXTLVZNQEJRQDTP-KDFHGORWNA-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
logP5.19ChemAxon
pKa (Strongest Acidic)4.96ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity90.03 m³·mol⁻¹ChemAxon
Polarizability38.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 References
  1. Ayaz M, Riaz M, Malik A, Ahmad E, Fatima I, Arif Lodhi M, Chaudhary MI: Elaeagnoside, chymotrypsin inhibiting steroidal glucoside from Elaeagnus orientalis. Nat Prod Res. 2009;23(5):409-14. doi: 10.1080/14786410601083506. [PubMed:19296382  ]