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Showing NP-Card for (8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid (NP0352331)

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Record Information
Version2.0
Created at2026-02-07 20:48:19 UTC
Updated at2026-02-08 00:01:06 UTC
NP-MRD IDNP0352331
Natural Product DOIhttps://doi.org/10.57994/5682
Secondary Accession NumbersNone
Natural Product Identification
Common Name(8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid
Description (8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid was first documented in 2025 (PMID: 39754587).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)


  Mrv2104 03082318012D          

 23 22  0  0  1  0            999 V2000
   -0.5743    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2836    6.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 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
 15 16  1  0  0  0  0
 16 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
 20 22  2  0  0  0  0
 14 23  2  0  0  0  0
M  END
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3D MOL for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)

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3D SDF for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)

  Mrv2104 03082318012D          

 23 22  0  0  1  0            999 V2000
   -0.5743    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2836    6.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 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
 15 16  1  0  0  0  0
 16 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
 20 22  2  0  0  0  0
 14 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)[C@@H](O)\C=C\C=C\C(=O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-2-3-5-12-16(20)17(21)13-9-8-11-15(19)10-6-4-7-14-18(22)23/h8-9,11,13,16-17,20-21H,2-7,10,12,14H2,1H3,(H,22,23)/b11-8+,13-9+/t16-,17-/m0/s1

> <INCHI_KEY>
HTOACTZIZAGPKM-SEIQTOGUSA-N

> <FORMULA>
C18H30O5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
326.209324066

$$$$

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3D-SDF for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)
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PDB for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)
HEADER    PROTEIN                                 08-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.072  16.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.262  15.551   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.262  14.011   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.595  13.241   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.595  11.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.929  10.931   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.263  11.701   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.929   9.391   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.595   8.621   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.263   8.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.263   7.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.930   2.461   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    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)
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SMILES for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)
CCCCC[C@H](O)[C@@H](O)\C=C\C=C\C(=O)CCCCCC(O)=O
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INCHI for NP0352331 ((8E,10E,12S,13S)-12,13-dihydroxy-7-oxo-octadeca-8,10-dienoic acid)
InChI=1S/C18H30O5/c1-2-3-5-12-16(20)17(21)13-9-8-11-15(19)10-6-4-7-14-18(22)23/h8-9,11,13,16-17,20-21H,2-7,10,12,14H2,1H3,(H,22,23)/b11-8+,13-9+/t16-,17-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H30O5
Average Mass326.4330 Da
Monoisotopic Mass326.20932 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)[C@@H](O)\C=C\C=C\C(=O)CCCCCC(O)=O
InChI Identifier
InChI=1S/C18H30O5/c1-2-3-5-12-16(20)17(21)13-9-8-11-15(19)10-6-4-7-14-18(22)23/h8-9,11,13,16-17,20-21H,2-7,10,12,14H2,1H3,(H,22,23)/b11-8+,13-9+/t16-,17-/m0/s1
InChI KeyHTOACTZIZAGPKM-SEIQTOGUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-07View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-07View Spectrum
Species
Species of Origin
Species NameSourceReference
Neonothopanus N. gardneri
      Not 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
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.4c00546
  2. PMID: 39754587