NP-MRD: Showing NP-Card for 10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid (NP0010650)

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Record Information

Version

1.0

Created at

2021-01-05 20:05:54 UTC

Updated at

2021-07-15 17:06:42 UTC

NP-MRD ID

NP0010650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid

Provided By

NPAtlas

Description

10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid is found in Cantharellus cibarius. It was first documented in 2012 (PMID: 22342624). Based on a literature review very few articles have been published on 9-hydroxy-10e,14z-octadecadien-12-ynoic acid (PMID: 31554043) (PMID: 30844486) (PMID: 29864226) (PMID: 28578064).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

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M  END

     RDKit          3D

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  Mrv1652306242107403D          

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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C#C\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+/t17-/m1/s1

> <INCHI_KEY>
DFVZVNJGUDAZDP-UZWKOAOVSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.419

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40104459100046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.7757723919999995

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.322846377086144

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745397945889

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7827872092691752

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
89.39569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 48  0  0  0  0  0  0  0  0999 V2000
   -7.4923    1.8699    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957    0.3597    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.0940   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -1.5701   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -2.0928   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.1980   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.4494   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.4138   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.0052   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.8558   -0.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0812    2.1284   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    0.8439    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.5290    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.1698    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -0.3741    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.0975   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -0.3878   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -0.2217    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.4856    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.8345   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718    0.7695    1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    2.2884    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785    2.2907    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3401    2.1248    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    0.0920    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -0.0445    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969    0.4247   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    0.2164   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4025   -2.2020   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -3.1793   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    1.4189    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.9961   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.4041   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.7158   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.5683    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    1.1906    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -0.4973    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.1662    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -2.1845    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.3064   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -0.2636    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.5960   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -2.1316   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -1.2431   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -0.9791   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.6276   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    0.4418    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795   -1.2220    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    1.6439    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  6
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.492   1.870   0.828  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.396   0.360   0.856  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.649  -0.094  -0.370  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.512  -1.570  -0.415  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.299  -2.093  -0.432  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.179  -1.198  -0.405  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.215  -0.449  -0.369  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.068   0.414  -0.313  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.917  -0.005  -0.811  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.314   0.856  -0.779  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.081   2.128  -1.144  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.928   0.844   0.612  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.325  -0.529   1.044  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.341  -1.170   0.141  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.625  -0.374   0.064  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.570  -1.097  -0.860  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.877  -0.388  -1.007  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.625  -0.222   0.295  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.889   0.486   0.026  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.171   0.835  -1.140  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.772   0.770   1.055  0.00  0.00           O+0
HETATM   22  H   UNK     0      -6.580   2.288   0.328  0.00  0.00           H+0
HETATM   23  H   UNK     0      -7.579   2.291   1.837  0.00  0.00           H+0
HETATM   24  H   UNK     0      -8.340   2.125   0.160  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.763   0.092   1.734  0.00  0.00           H+0
HETATM   26  H   UNK     0      -8.406  -0.045   0.927  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.697   0.425  -0.455  0.00  0.00           H+0
HETATM   28  H   UNK     0      -7.275   0.216  -1.257  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.402  -2.202  -0.434  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.173  -3.179  -0.465  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.116   1.419   0.134  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.905  -0.996  -1.241  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.025   0.404  -1.500  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.101   2.716  -0.366  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.742   1.568   0.646  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.123   1.191   1.300  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.685  -0.497   2.071  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.419  -1.166   1.028  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.545  -2.184   0.542  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.950  -1.306  -0.886  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.115  -0.264   1.040  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.369   0.596  -0.403  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.800  -2.132  -0.486  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.150  -1.243  -1.873  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.532  -0.979  -1.677  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.767   0.628  -1.441  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.024   0.442   0.958  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.779  -1.222   0.750  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.685   1.644   1.585  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    3    5   29                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   12   33                                             
CONECT   11   10   34                                                       
CONECT   12   10   13   35   36                                             
CONECT   13   12   14   37   38                                             
CONECT   14   13   15   39   40                                             
CONECT   15   14   16   41   42                                             
CONECT   16   15   17   43   44                                             
CONECT   17   16   18   45   46                                             
CONECT   18   17   19   47   48                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   49                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   21                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

RDKit          3D

49 48  0  0  0  0  0  0  0  0999 V2000
   -7.4923    1.8699    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3957    0.3597    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.0940   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -1.5701   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -2.0928   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.1980   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.4494   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.4138   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.0052   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.8558   -0.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0812    2.1284   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    0.8439    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.5290    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.1698    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -0.3741    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.0975   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -0.3878   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -0.2217    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    0.4856    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708    0.8345   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718    0.7695    1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    2.2884    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785    2.2907    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3401    2.1248    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    0.0920    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -0.0445    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969    0.4247   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    0.2164   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4025   -2.2020   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -3.1793   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    1.4189    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.9961   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.4041   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.7158   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.5683    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    1.1906    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -0.4973    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190   -1.1662    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -2.1845    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.3064   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -0.2636    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.5960   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -2.1316   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -1.2431   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -0.9791   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    0.6276   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    0.4418    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795   -1.2220    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    1.6439    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  6
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
9-Hydroxy-10E,14Z-octadecadien-12-ynoate	Generator

Chemical Formula

C₁₈H₂₈O₃

Average Mass

292.4190 Da

Monoisotopic Mass

292.20384 Da

IUPAC Name

(9S,10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid

Traditional Name

(9S,10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid

CAS Registry Number

Not Available

SMILES

CCC\C=C/C#C\C=C\C(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+

InChI Key

DFVZVNJGUDAZDP-UZWKOAOVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cantharellus cibarius	NPAtlas	22342624

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.95	ALOGPS
logP	4.78	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	89.4 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008482

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4472260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hong SS, Lee JH, Jeong W, Kim N, Jin HZ, Hwang BY, Lee HJ, Lee SJ, Jang DS, Lee D: Acetylenic acid analogues from the edible mushroom Chanterelle (Cantharellus cibarius) and their effects on the gene expression of peroxisome proliferator-activated receptor-gamma target genes. Bioorg Med Chem Lett. 2012 Mar 15;22(6):2347-9. doi: 10.1016/j.bmcl.2012.01.070. Epub 2012 Jan 28. [PubMed:22342624 ]
Nieva-Echevarria B, Goicoechea E, Guillen MD: Effect of adding alpha-tocopherol on the oxidation advance during in vitro gastrointestinal digestion of sunflower and flaxseed oils. Food Res Int. 2019 Nov;125:108558. doi: 10.1016/j.foodres.2019.108558. Epub 2019 Jul 12. [PubMed:31554043 ]
Corteselli EM, Gibbs-Flournoy E, Simmons SO, Bromberg P, Gold A, Samet JM: Long chain lipid hydroperoxides increase the glutathione redox potential through glutathione peroxidase 4. Biochim Biophys Acta Gen Subj. 2019 May;1863(5):950-959. doi: 10.1016/j.bbagen.2019.03.002. Epub 2019 Mar 5. [PubMed:30844486 ]
Chiba T, Nakahara T, Fujishima K, Hashimoto-Hachiya A, Furue M: Epidermal barrier disruption by 9-hydroxy-10E,12Z-octadecadienoic acid in human keratinocytes. J Dermatol. 2018 Jun;45(6):746-747. doi: 10.1111/1346-8138.14289. [PubMed:29864226 ]
Nieva-Echevarria B, Goicoechea E, Guillen MD: Effect of liquid smoking on lipid hydrolysis and oxidation reactions during in vitro gastrointestinal digestion of European sea bass. Food Res Int. 2017 Jul;97:51-61. doi: 10.1016/j.foodres.2017.03.032. Epub 2017 Mar 22. [PubMed:28578064 ]

Showing NP-Card for 10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid (NP0010650)

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3D MOL for NP0010650 (10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid)

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Structure for NP0010650 (10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid)

3D Structure for NP0010650 (10E,14Z)-9-oxooctadeca-10,14-dien-12-ynoic acid)