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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:23:46 UTC

Update Date

2021-09-26 23:01:50 UTC

HMDB ID

HMDB0250392

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cochinchinenin

Description

3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on 3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cochinchinenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cochinchinenin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241502342D          

 38 41  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  2  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0250392
     RDKit          3D
Cochinchinenin
 68 71  0  0  0  0  0  0  0  0999 V2000
    6.7657    0.8330   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241502342D          

 38 41  0  0  0  0            999 V2000
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 22 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250392

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=CC=C1CCC(C1=CC=C(O)C=C1)C1=CC(CCC(=O)C2=CC=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O7/c1-38-31-17-25(34)13-6-21(31)7-14-26(19-2-9-23(32)10-3-19)27-16-22(29(36)18-30(27)37)8-15-28(35)20-4-11-24(33)12-5-20/h2-6,9-13,16-18,26,32-34,36-37H,7-8,14-15H2,1H3

> <INCHI_KEY>
SFIYEXDIBBOYMW-UHFFFAOYSA-N

> <FORMULA>
C31H30O7

> <MOLECULAR_WEIGHT>
514.574

> <EXACT_MASS>
514.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09658608529699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.536058371333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.182659302907199

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.759084992608139

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834710523159187

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
145.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250392
     RDKit          3D
Cochinchinenin
 68 71  0  0  0  0  0  0  0  0999 V2000
    6.7657    0.8330   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    0.8078    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.9426   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    3.0794   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    4.2187   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    5.3290   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    4.2370   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    3.1145   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    1.9604    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    0.7517    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -0.2325   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.5216   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.2952    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -1.9207    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.6048    3.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -3.7020    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -4.3952    4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -4.0792    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -3.3892    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -1.6194   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.6370   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.8347   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.2789   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.6726   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    1.8029   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    2.9708   -1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    1.6673   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034    2.7773   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0616    2.6383   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    1.4116   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0555    1.2526   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811    0.2999   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.4146   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -2.1372   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -2.3321   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -3.1909   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.9288   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -3.9994   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    1.5855    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164    1.1109   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -0.1509    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    3.0238   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    5.3733   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    5.1225   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    3.1363   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    1.1276    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.3198    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    0.2213   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -0.4712   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.1596   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.0813    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.3168    4.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -4.1640    4.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -4.9156    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -3.7044   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.3667   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.1702    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.0612    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -0.1353   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    1.0087   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    3.7907   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7197    3.4997   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4524    1.1173    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3413   -0.6897   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -0.5024   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -3.2760   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -4.1820   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.9273   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 22 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
  9  3  1  0
 19 13  1  0
 37 20  1  0
 33 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   20   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0250392
HETATM    1  C1  UNL     1       6.766   0.833  -0.048  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.356   0.808   0.173  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.632   1.943  -0.147  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.242   3.079  -0.667  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.538   4.219  -0.992  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.178   5.329  -1.507  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.176   4.237  -0.796  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.577   3.114  -0.282  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.266   1.960   0.050  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.548   0.752   0.614  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.452  -0.232  -0.484  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.786  -1.522  -0.242  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.402  -2.295   0.885  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.176  -1.921   2.204  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.737  -2.605   3.261  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.555  -3.702   3.047  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.124  -4.395   4.129  1.00  0.00           O  
HETATM   18  C15 UNL     1       3.783  -4.079   1.748  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.218  -3.389   0.699  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.338  -1.619  -0.261  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.589  -0.637  -0.173  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.977  -0.835  -0.218  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.925   0.279  -0.114  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.553   0.673  -1.424  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.483   1.803  -1.178  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.991   2.971  -1.144  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.913   1.667  -0.973  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.703   2.777  -0.757  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.062   2.638  -0.562  1.00  0.00           C  
HETATM   30  C26 UNL     1      -8.690   1.412  -0.572  1.00  0.00           C  
HETATM   31  O5  UNL     1     -10.055   1.253  -0.377  1.00  0.00           O  
HETATM   32  C27 UNL     1      -7.881   0.300  -0.791  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.515   0.415  -0.989  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.403  -2.137  -0.366  1.00  0.00           C  
HETATM   35  O6  UNL     1      -3.777  -2.332  -0.412  1.00  0.00           O  
HETATM   36  C30 UNL     1      -1.521  -3.191  -0.464  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.172  -2.929  -0.412  1.00  0.00           C  
HETATM   38  O7  UNL     1       0.702  -3.999  -0.511  1.00  0.00           O  
HETATM   39  H1  UNL     1       7.243   1.586   0.631  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.016   1.111  -1.094  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.228  -0.151   0.146  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.322   3.024  -0.808  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.167   5.373  -1.671  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.577   5.122  -1.041  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.495   3.136  -0.128  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.584   1.128   0.954  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.162   0.320   1.442  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.040   0.221  -1.416  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.524  -0.471  -0.783  1.00  0.00           H  
HETATM   50  H12 UNL     1       2.102  -2.160  -1.174  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.547  -1.081   2.462  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.564  -2.317   4.293  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.009  -4.164   4.521  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.405  -4.916   1.544  1.00  0.00           H  
HETATM   55  H17 UNL     1       3.415  -3.704  -0.334  1.00  0.00           H  
HETATM   56  H18 UNL     1      -0.256   0.367  -0.073  1.00  0.00           H  
HETATM   57  H19 UNL     1      -2.367   1.170   0.253  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.774   0.061   0.590  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.129  -0.135  -1.907  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.741   1.009  -2.117  1.00  0.00           H  
HETATM   61  H23 UNL     1      -6.276   3.791  -0.735  1.00  0.00           H  
HETATM   62  H24 UNL     1      -8.720   3.500  -0.387  1.00  0.00           H  
HETATM   63  H25 UNL     1     -10.452   1.117   0.555  1.00  0.00           H  
HETATM   64  H26 UNL     1      -8.341  -0.690  -0.806  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.972  -0.502  -1.150  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.111  -3.276  -0.520  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.935  -4.182  -0.578  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.332  -4.927  -0.618  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   42
CONECT    5    6    7    7
CONECT    6   43
CONECT    7    8   44
CONECT    8    9    9   45
CONECT    9   10
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   20   50
CONECT   13   14   14   19
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17   18
CONECT   17   53
CONECT   18   19   19   54
CONECT   19   55
CONECT   20   21   21   37
CONECT   21   22   56
CONECT   22   23   34   34
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   26   27
CONECT   27   28   28   33
CONECT   28   29   61
CONECT   29   30   30   62
CONECT   30   31   32
CONECT   31   63
CONECT   32   33   33   64
CONECT   33   65
CONECT   34   35   36
CONECT   35   66
CONECT   36   37   37   67
CONECT   37   38
CONECT   38   68
END

HMDB0250392
     RDKit          3D
Cochinchinenin
 68 71  0  0  0  0  0  0  0  0999 V2000
    6.7657    0.8330   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    0.8078    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.9426   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    3.0794   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    4.2187   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    5.3290   -1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    4.2370   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    3.1145   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    1.9604    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482    0.7517    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -0.2325   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.5216   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -2.2952    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -1.9207    2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.6048    3.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -3.7020    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -4.3952    4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -4.0792    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -3.3892    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -1.6194   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.6370   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.8347   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.2789   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.6726   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    1.8029   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    2.9708   -1.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    1.6673   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034    2.7773   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0616    2.6383   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6905    1.4116   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0555    1.2526   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811    0.2999   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.4146   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -2.1372   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -2.3321   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -3.1909   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.9288   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -3.9994   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    1.5855    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164    1.1109   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -0.1509    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    3.0238   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    5.3733   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    5.1225   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    3.1363   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    1.1276    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.3198    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    0.2213   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -0.4712   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.1596   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.0813    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.3168    4.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -4.1640    4.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -4.9156    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -3.7044   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.3667   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.1702    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.0612    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -0.1353   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    1.0087   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    3.7907   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7197    3.4997   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4524    1.1173    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3413   -0.6897   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -0.5024   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -3.2760   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -4.1820   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -4.9273   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 22 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
  9  3  1  0
 19 13  1  0
 37 20  1  0
 33 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 36 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₀O₇

Average Molecular Weight

514.574

Monoisotopic Molecular Weight

514.199153306

IUPAC Name

3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one

Traditional Name

3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC=C1CCC(C1=CC=C(O)C=C1)C1=CC(CCC(=O)C2=CC=C(O)C=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C31H30O7/c1-38-31-17-25(34)13-6-21(31)7-14-26(19-2-9-23(32)10-3-19)27-16-22(29(36)18-30(27)37)8-15-28(35)20-4-11-24(33)12-5-20/h2-6,9-13,16-18,26,32-34,36-37H,7-8,14-15H2,1H3

InChI Key

SFIYEXDIBBOYMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Retro-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Diphenylmethane
Alkyl-phenylketone
Butyrophenone
Methoxyphenol
Phenylketone
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	4.61	ALOGPS
logP	6.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.73 m³·mol⁻¹	ChemAxon
Polarizability	55.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.53	30932474
DeepCCS	[M-H]-	215.134	30932474
DeepCCS	[M-2H]-	248.036	30932474
DeepCCS	[M+Na]+	223.446	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	229.0	32859911
AllCCS	[M+NH4]+	233.0	32859911
AllCCS	[M+Na]+	233.5	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	219.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cochinchinenin	COC1=CC(O)=CC=C1CCC(C1=CC=C(O)C=C1)C1=CC(CCC(=O)C2=CC=C(O)C=C2)=C(O)C=C1O	7121.8	Standard polar	33892256
Cochinchinenin	COC1=CC(O)=CC=C1CCC(C1=CC=C(O)C=C1)C1=CC(CCC(=O)C2=CC=C(O)C=C2)=C(O)C=C1O	4410.9	Standard non polar	33892256
Cochinchinenin	COC1=CC(O)=CC=C1CCC(C1=CC=C(O)C=C1)C1=CC(CCC(=O)C2=CC=C(O)C=C2)=C(O)C=C1O	5199.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cochinchinenin GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochinchinenin 10V, Positive-QTOF	splash10-066r-0291080000-06a96bf519cd102e1eb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochinchinenin 20V, Positive-QTOF	splash10-00tr-0964520000-d98e9470da98ca70bcbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochinchinenin 40V, Positive-QTOF	splash10-00ei-0940000000-4dbf11303d60b1686c04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochinchinenin 10V, Negative-QTOF	splash10-03di-0000090000-9df6b5bbaef5c0993dfb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochinchinenin 20V, Negative-QTOF	splash10-08g4-3792840000-4ae35b89d4217fa9e775	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cochinchinenin 40V, Negative-QTOF	splash10-002o-1340900000-6321dffc833c7ef24e7d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

4475159

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

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cochinchinenin (HMDB0250392)

MOL for HMDB0250392 (Cochinchinenin)

3D MOL for HMDB0250392 (Cochinchinenin)

3D SDF for HMDB0250392 (Cochinchinenin)

3D-SDF for HMDB0250392 (Cochinchinenin)

PDB for HMDB0250392 (Cochinchinenin)

3D PDB for HMDB0250392 (Cochinchinenin)

SMILES for HMDB0250392 (Cochinchinenin)

INCHI for HMDB0250392 (Cochinchinenin)

Structure for HMDB0250392 (Cochinchinenin)

3D Structure for HMDB0250392 (Cochinchinenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra