NP-MRD: Showing NP-Card for 11,12,15-THETA (NP0087194)

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Record Information

Version

2.0

Created at

2022-05-11 16:42:43 UTC

Updated at

2022-05-11 16:42:43 UTC

NP-MRD ID

NP0087194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,12,15-THETA

Description

11,12,15-THETA belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. 11,12,15-THETA is an extremely weak basic (essentially neutral) compound (based on its pKa). 11,12,15-THETA is an endothelium-derived relaxing factor. 11,12,15-Theta can be biosynthesized from 15H-11,12-eeta through the action of the enzyme cytochrome P450 2C8. In humans, 11,12,15-theta is involved in mefenamic acid action pathway. 11,12,15-Trihydroxyeicosatrienoic acid (11,12,15-THETA) is a metabolite of the 15-lipoxygenase (15-LO) pathway of arachidonic acid (AA). The diacylglycerol (DAG) lipase can convert DAG into 2-arachidonoylglycerol from which free AA can be released by monoacylglycerol (MAG) lipase or fatty acid amidohydrolase (FAAH). AA is released from phosphatidylcholine (PC) and phosphatidylethanolamine (PE) by phospholipase A2 (PLA2), or from phosphatidylinositol (PI) by phospholipase C (PLC) pathway. 11,12,15-THETA mediates the acetylcholine-induced vaso-relaxation, via activation of the K+ channels to hyperpolarize the smooth muscle membrane and induce relaxation. Acetylcholine stimulates AA release from membrane phospholipids of vascular endothelial cells (ECs).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921052D          

 28 27  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.2539    0.0000 H   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
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  4  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  4  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  4  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  6  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 17 26  1  6  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

     RDKit          3D

 59 58  0  0  0  0  0  0  0  0999 V2000
   -8.3756   -0.5984    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5794    0.6272    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4043    0.7918   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.3259   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.5873    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    0.5756    1.4964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7027    1.7179    1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    0.9028    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    0.0603    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    0.4346   -0.8371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7540   -0.6267   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    0.7959   -0.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3028    1.1918   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.3617    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.0805    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.5384    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -1.7379    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -1.4178   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -0.2029   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.2086   -2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    0.7463   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   -0.1380   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720   -0.6310    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -1.8475    0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    0.2284    1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4147   -1.3098    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479   -1.0684   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186   -0.2592   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    0.5158    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204    1.5299    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.7908   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884    0.8433   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510   -0.1951   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9536   -1.2684   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -1.4280    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -0.9134    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.2475    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    1.9309    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    1.8701   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -0.9043    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    1.2869   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -1.4840   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    1.6508    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.8377   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -1.2371    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -0.6061    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    0.9971    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -0.1641    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -2.2086   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -2.4878    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -2.2173   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.5738   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    1.0377   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947   -0.6584   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    1.0249   -2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    1.6892   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500    0.4633   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -0.9810   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795   -0.0936    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
  6 37  1  1
  7 38  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  0
 12 43  1  1
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END


  Mrv1652305221921052D          

 28 27  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.2539    0.0000 H   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
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  4  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  4  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  4  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  6  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 17 26  1  6  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(CCCCC)C=CC([H])(O)C([H])(O)CC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/t17-,18?,19?/m0/s1

> <INCHI_KEY>
PRMWQIVYOYCJQC-VIQWUECVSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58680308033011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.4125667266666655

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.610888110773573

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771839819723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471940047391477

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
103.22989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.290   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.957   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.624   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.958   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.623   4.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.292   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.289   5.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.625   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.959   2.667   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.622   5.747   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.289   2.667   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.293   3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      25.959   1.127   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       9.955   4.207   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      15.289   4.207   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      12.622   4.207   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9    3   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14   11   20                                                       
CONECT   15   16   17                                                       
CONECT   16   15   19                                                       
CONECT   17   12   15   21   26                                             
CONECT   18   13   19   22   27                                             
CONECT   19   16   18   23   28                                             
CONECT   20   14   24   25                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   20                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₅

Average Mass

354.4810 Da

Monoisotopic Mass

354.24062 Da

IUPAC Name

(15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

Traditional Name

(15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CCCCC)C=CC([H])(O)C([H])(O)CC=CCC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/t17-,18?,19?/m0/s1

InChI Key

PRMWQIVYOYCJQC-VIQWUECVSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroxyeicosatrienoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Polyol
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	4.46	ALOGPS
logP	3.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	103.23 m³·mol⁻¹	ChemAxon
Polarizability	40.59 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023403

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 11,12,15-THETA (NP0087194)

MOL for NP0087194 (11,12,15-THETA)

3D MOL for NP0087194 (11,12,15-THETA)

3D SDF for NP0087194 (11,12,15-THETA)

3D-SDF for NP0087194 (11,12,15-THETA)

PDB for NP0087194 (11,12,15-THETA)

3D PDB for NP0087194 (11,12,15-THETA)

SMILES for NP0087194 (11,12,15-THETA)

INCHI for NP0087194 (11,12,15-THETA)

Structure for NP0087194 (11,12,15-THETA)

3D Structure for NP0087194 (11,12,15-THETA)