NP-MRD: Showing NP-Card for Shorghumoic acid (NP0011538)

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Record Information

Version

2.0

Created at

2021-01-05 21:11:38 UTC

Updated at

2021-07-15 17:09:13 UTC

NP-MRD ID

NP0011538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Shorghumoic acid

Provided By

NPAtlas

Description

Shorghumoic acid, also known as shorghumoate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Shorghumoic acid is found in Monascus. Shorghumoic acid was first documented in 2013 (PMID: 23432151). Based on a literature review very few articles have been published on Shorghumoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116563D          

 53 52  0  0  0  0            999 V2000
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   -6.7325    0.5502    1.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3321    0.4594    0.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9850    0.2540   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116563D          

 53 52  0  0  0  0            999 V2000
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    3.1621    0.2674   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110    0.3206   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.4298   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.2097    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -1.2375   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    0.7347   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    1.6675    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.0106    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.0024    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.8490    4.0366 H   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 12 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  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
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  6  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011538

> <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])(O[H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8,11,14,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-7-,14-11-/t17-/m0/s1

> <INCHI_KEY>
ODMIQOBHTQJVEA-UHFFFAOYSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.643928992257614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R,8Z,11Z)-7-hydroxyoctadeca-8,11-dienoic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.767937639628833

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6458241826289095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5881043685100544

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.03429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8Z,11Z)-7-hydroxyoctadeca-8,11-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -7.6373   -0.5817    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    0.5502    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    0.4594    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.8027   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -0.9644    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    0.1812    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    0.2540   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.1246   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -0.1116   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0240   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    0.8491   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.4886   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3842   -1.2511   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -0.3617   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    0.3530   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -0.2278   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    0.6537    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0417    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312    0.8402    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    1.8577    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    0.4562    3.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1794   -1.5736    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8157   -0.5027    3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6105   -0.5575    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    0.5940    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    1.4861    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704    0.4418   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952    1.3694   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -0.7750   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156   -1.6948    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -1.8772    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441   -1.0819    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    1.1620    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.1464    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    0.4321   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.2014   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.2522    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -1.0751   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.0186   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.7030   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.0451   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -0.8222    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.3573   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    0.2674   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110    0.3206   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.4298   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.2097    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -1.2375   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    0.7347   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    1.6675    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.0106    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.0024    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.8490    4.0366 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 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
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  6
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  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      -7.637  -0.582   2.063  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.732   0.550   1.627  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.332   0.459   0.196  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.582  -0.803  -0.141  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.314  -0.964   0.630  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.339   0.181   0.383  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.985   0.254  -1.043  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.767   0.125  -1.499  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.587  -0.112  -0.652  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357   1.024  -0.857  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.587   0.849  -1.316  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.137  -0.489  -1.668  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.384  -1.251  -0.534  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.425  -0.362  -2.444  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.528   0.353  -1.752  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.003  -0.228  -0.468  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.152   0.654   0.059  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.623   0.042   1.372  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.731   0.840   1.937  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.151   1.858   1.344  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.307   0.456   3.132  0.00  0.00           O+0
HETATM   22  H   UNK     0      -7.179  -1.574   1.805  0.00  0.00           H+0
HETATM   23  H   UNK     0      -7.816  -0.503   3.155  0.00  0.00           H+0
HETATM   24  H   UNK     0      -8.611  -0.558   1.527  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.893   0.594   2.331  0.00  0.00           H+0
HETATM   26  H   UNK     0      -7.313   1.486   1.760  0.00  0.00           H+0
HETATM   27  H   UNK     0      -7.270   0.442  -0.415  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.795   1.369  -0.093  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.344  -0.775  -1.223  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.216  -1.695   0.012  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.806  -1.877   0.255  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.444  -1.082   1.704  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.863   1.162   0.630  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.503   0.146   1.086  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.806   0.432  -1.783  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.636   0.201  -2.604  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.759  -0.252   0.406  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.128  -1.075  -1.009  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.010   2.019  -0.617  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.268   1.703  -1.459  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.408  -1.045  -2.327  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.909  -0.822   0.221  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.755  -1.357  -2.847  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.162   0.267  -3.349  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.411   0.321  -2.463  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.265   1.430  -1.659  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.220  -0.210   0.318  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.414  -1.238  -0.589  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.956   0.735  -0.672  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.753   1.668   0.262  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.793   0.011   2.101  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.925  -1.002   1.131  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.027   0.849   4.037  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   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   33   34                                             
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   37   38                                             
CONECT   10    9   11   39                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14   41                                             
CONECT   13   12   42                                                       
CONECT   14   12   15   43   44                                             
CONECT   15   14   16   45   46                                             
CONECT   16   15   17   47   48                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   51   52                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   53                                                       
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    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

RDKit          3D

53 52  0  0  0  0  0  0  0  0999 V2000
   -7.6373   -0.5817    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    0.5502    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    0.4594    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.8027   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -0.9644    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    0.1812    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    0.2540   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.1246   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -0.1116   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0240   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    0.8491   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.4886   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3842   -1.2511   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -0.3617   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    0.3530   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -0.2278   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    0.6537    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0417    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312    0.8402    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    1.8577    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    0.4562    3.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1794   -1.5736    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8157   -0.5027    3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6105   -0.5575    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    0.5940    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    1.4861    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704    0.4418   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952    1.3694   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -0.7750   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156   -1.6948    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -1.8772    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441   -1.0819    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    1.1620    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.1464    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    0.4321   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.2014   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.2522    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -1.0751   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.0186   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.7030   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.0451   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -0.8222    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.3573   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    0.2674   -3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110    0.3206   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.4298   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.2097    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -1.2375   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    0.7347   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    1.6675    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.0106    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.0024    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.8490    4.0366 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 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
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  6
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Shorghumoate	Generator
7-Hydroxyoctadeca-8,11-dienoate	Generator

Chemical Formula

C₁₈H₃₂O₃

Average Mass

296.4510 Da

Monoisotopic Mass

296.23514 Da

IUPAC Name

(7R,8Z,11Z)-7-hydroxyoctadeca-8,11-dienoic acid

Traditional Name

(7R,8Z,11Z)-7-hydroxyoctadeca-8,11-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCC=CC(O)CCCCCC(O)=O

InChI Identifier

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

InChI Key

ODMIQOBHTQJVEA-UHFFFAOYSA-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
Monascus	NPAtlas	23432151

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	5.89	ALOGPS
logP	5.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.6	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	14	ChemAxon
Refractivity	90.03 m³·mol⁻¹	ChemAxon
Polarizability	36.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005601

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ansari MP, Puri A, Ali M, Panda BP: Five new secondary metabolites from Monascus purpureus-fermented Hordeum vulgare and Sorghum bicolor. Nat Prod Res. 2013 Oct;27(20):1848-55. doi: 10.1080/14786419.2013.768990. Epub 2013 Feb 22. [PubMed:23432151 ]

Showing NP-Card for Shorghumoic acid (NP0011538)

MOL for NP0011538 (Shorghumoic acid)

3D MOL for NP0011538 (Shorghumoic acid)

3D SDF for NP0011538 (Shorghumoic acid)

3D-SDF for NP0011538 (Shorghumoic acid)

PDB for NP0011538 (Shorghumoic acid)

3D PDB for NP0011538 (Shorghumoic acid)

SMILES for NP0011538 (Shorghumoic acid)

INCHI for NP0011538 (Shorghumoic acid)

Structure for NP0011538 (Shorghumoic acid)

3D Structure for NP0011538 (Shorghumoic acid)