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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:10:52 UTC

Update Date

2021-09-24 12:10:52 UTC

HMDB ID

HMDB0304755

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7Z,14Z-eicosadienoic acid

Description

(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review very few articles have been published on (1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304755
     RDKit          3D
7Z,14Z-eicosadienoic acid
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.0228   -0.4174   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -0.6798    0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5413    0.3768    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.6564    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    1.6883    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    0.3752    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.7909    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.8316   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -1.3441   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.9564   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.2240   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    0.1409   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.9079   -0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.7815   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0348   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.1258   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.1967   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.3517   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -1.5972    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.4657    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.2259    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.2494    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.4334    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    2.0665   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -2.8475    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -3.0254   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.7178   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    1.1857   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.8726   -0.2440 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7  2  1  0
 15  9  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
M  END


  Mrv1652301232019413D          

 15 17  0  0  0  0            999 V2000
   -2.8816   -0.4518    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.0863    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.1044    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.4569   -1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.5385   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.4186   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -0.0289    0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5394    0.3483   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    0.2407   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.2266   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.0364    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -0.0096    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -0.8951   -0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.1743    1.6028 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.5301   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304755

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1NCCC2=C1NC1=C2C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3/t7-/m0/s1

> <INCHI_KEY>
GHKJDZJAHHVUTD-ZETCQYMHSA-N

> <FORMULA>
C12H14N2O

> <MOLECULAR_WEIGHT>
202.257

> <EXACT_MASS>
202.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.664381739767254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2064281966801371

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.44068163496274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.709699625617514

> <JCHEM_PKA_STRONGEST_BASIC>
9.02852349454316

> <JCHEM_POLAR_SURFACE_AREA>
48.05

> <JCHEM_REFRACTIVITY>
59.97929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304755
     RDKit          3D
7Z,14Z-eicosadienoic acid
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.0228   -0.4174   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -0.6798    0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5413    0.3768    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.6564    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    1.6883    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    0.3752    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.7909    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.8316   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -1.3441   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.9564   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.2240   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    0.1409   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.9079   -0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.7815   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0348   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.1258   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.1967   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.3517   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -1.5972    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.4657    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.2259    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.2494    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.4334    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    2.0665   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -2.8475    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -3.0254   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.7178   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    1.1857   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.8726   -0.2440 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7  2  1  0
 15  9  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 23-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-20         0                                  
HETATM    1  C   UNK     0      -2.882  -0.452   1.856  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.678   0.086   0.735  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.607  -0.104   1.568  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.003   0.457  -1.742  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.113  -0.539  -1.779  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.263   0.419  -1.132  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.314  -0.029   0.559  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.539   0.348  -0.613  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.165   0.241  -0.537  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.179   0.227  -0.295  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.318  -0.036   1.059  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.843  -0.010   0.648  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.675  -0.895  -0.538  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.090  -0.174   1.603  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.675   0.530  -1.392  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2   11                                                       
CONECT    4    5    9                                                       
CONECT    5    4   13                                                       
CONECT    6    8   10                                                       
CONECT    7    1   12   13                                                  
CONECT    8    2    6   15                                                  
CONECT    9    4   10   12                                                  
CONECT   10    6    9   11                                                  
CONECT   11    3   10   14                                                  
CONECT   12    7    9   14                                                  
CONECT   13    5    7                                                       
CONECT   14   11   12                                                       
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0304755
HETATM    1  C1  UNL     1      -3.023  -0.417  -1.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.327  -0.680   0.255  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.541   0.377   1.225  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.048   1.656   0.841  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.771   1.688   0.086  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.131   0.375   0.014  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.861  -0.791   0.090  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.025  -1.832  -0.006  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.224  -1.344  -0.141  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.459  -1.956  -0.279  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.634  -1.224  -0.405  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.581   0.141  -0.394  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.721   0.908  -0.516  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.377   0.781  -0.259  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.222   0.035  -0.135  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.981   0.126  -0.806  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.455   0.197  -1.754  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.333  -1.352  -1.551  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.777  -1.597   0.683  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.517   0.466   1.526  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.877   2.226   1.804  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.851   2.249   0.311  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.041   2.433   0.523  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.901   2.067  -0.972  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.236  -2.847   0.014  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.563  -3.025  -0.294  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.609  -1.718  -0.514  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.032   1.186  -1.437  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.274   1.873  -0.244  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    7   19
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9   25
CONECT    9   10   10   15
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   28
CONECT   14   15   15   29
END

HMDB0304755
     RDKit          3D
7Z,14Z-eicosadienoic acid
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.0228   -0.4174   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -0.6798    0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5413    0.3768    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.6564    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    1.6883    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    0.3752    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.7909    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.8316   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -1.3441   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.9564   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.2240   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    0.1409   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.9079   -0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.7815   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.0348   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.1258   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.1967   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.3517   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -1.5972    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.4657    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.2259    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.2494    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.4334    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    2.0665   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -2.8475    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -3.0254   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.7178   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    1.1857   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.8726   -0.2440 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7  2  1  0
 15  9  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄N₂O

Average Molecular Weight

202.257

Monoisotopic Molecular Weight

202.110613079

IUPAC Name

(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

Traditional Name

(1S)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

CAS Registry Number

Not Available

SMILES

C[C@@H]1NCCC2=C1NC1=C2C=C(O)C=C1

InChI Identifier

InChI=1S/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3/t7-/m0/s1

InChI Key

GHKJDZJAHHVUTD-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Hydroxyindole
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Heteroaromatic compound
Pyrrole
Organoheterocyclic compound
Azacycle
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.57	ALOGPS
logP	1.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	9.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	48.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	59.98 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	145.657	32859911
AllCCS	[M+H-H2O]+	141.356	32859911
AllCCS	[M+Na]+	150.818	32859911
AllCCS	[M+NH4]+	149.663	32859911
AllCCS	[M-H]-	149.936	32859911
AllCCS	[M+Na-2H]-	149.837	32859911
AllCCS	[M+HCOO]-	149.827	32859911
DeepCCS	[M+H]+	147.894	30932474
DeepCCS	[M-H]-	145.499	30932474
DeepCCS	[M-2H]-	178.794	30932474
DeepCCS	[M+Na]+	153.807	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7Z,14Z-eicosadienoic acid,2TMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1[NH]2	2360.4	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1[NH]2	2314.1	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1[NH]2	2547.8	Standard polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #2	C[C@@H]1NCCC2=C1N([Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C21	2302.4	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #2	C[C@@H]1NCCC2=C1N([Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C21	2110.9	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #2	C[C@@H]1NCCC2=C1N([Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C21	2415.6	Standard polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #3	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O)=CC=C1N2[Si](C)(C)C	2303.1	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #3	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O)=CC=C1N2[Si](C)(C)C	2389.8	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TMS,isomer #3	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O)=CC=C1N2[Si](C)(C)C	2469.8	Standard polar	33892256
7Z,14Z-eicosadienoic acid,3TMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2331.1	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,3TMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2328.8	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,3TMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2352.9	Standard polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1[NH]2	2810.6	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1[NH]2	2786.7	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1[NH]2	2798.1	Standard polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #2	C[C@@H]1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C21	2707.0	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #2	C[C@@H]1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C21	2584.9	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #2	C[C@@H]1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C21	2635.3	Standard polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #3	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O)=CC=C1N2[Si](C)(C)C(C)(C)C	2703.1	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #3	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O)=CC=C1N2[Si](C)(C)C(C)(C)C	2855.7	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,2TBDMS,isomer #3	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O)=CC=C1N2[Si](C)(C)C(C)(C)C	2698.0	Standard polar	33892256
7Z,14Z-eicosadienoic acid,3TBDMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	2921.7	Semi standard non polar	33892256
7Z,14Z-eicosadienoic acid,3TBDMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	2985.1	Standard non polar	33892256
7Z,14Z-eicosadienoic acid,3TBDMS,isomer #1	C[C@H]1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	2709.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z,14Z-eicosadienoic acid 10V, Positive-QTOF	splash10-0udi-0090000000-ee2fb06e46c3edc2e07a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z,14Z-eicosadienoic acid 20V, Positive-QTOF	splash10-0udi-0190000000-5db95b2035855bf5c7c0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z,14Z-eicosadienoic acid 40V, Positive-QTOF	splash10-000i-1900000000-2cd232355ec4d117226f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z,14Z-eicosadienoic acid 10V, Negative-QTOF	splash10-0udi-0090000000-53c3fa4c5460be246d0c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z,14Z-eicosadienoic acid 20V, Negative-QTOF	splash10-0udi-0090000000-53c3fa4c5460be246d0c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7Z,14Z-eicosadienoic acid 40V, Negative-QTOF	splash10-053s-0900000000-9eb35aaa6551db3f568d	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58818931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71352753

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7Z,14Z-eicosadienoic acid (HMDB0304755)

MOL for HMDB0304755 (7Z,14Z-eicosadienoic acid)

3D MOL for HMDB0304755 (7Z,14Z-eicosadienoic acid)

3D SDF for HMDB0304755 (7Z,14Z-eicosadienoic acid)

3D-SDF for HMDB0304755 (7Z,14Z-eicosadienoic acid)

PDB for HMDB0304755 (7Z,14Z-eicosadienoic acid)

3D PDB for HMDB0304755 (7Z,14Z-eicosadienoic acid)

SMILES for HMDB0304755 (7Z,14Z-eicosadienoic acid)

INCHI for HMDB0304755 (7Z,14Z-eicosadienoic acid)

Structure for HMDB0304755 (7Z,14Z-eicosadienoic acid)

3D Structure for HMDB0304755 (7Z,14Z-eicosadienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra