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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:22:25 UTC

Update Date

2021-09-26 22:57:00 UTC

HMDB ID

HMDB0247367

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide

Description

N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidic acid belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review a significant number of articles have been published on N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 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

HMDB0247367
     RDKit          3D
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.9445    2.5728    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    1.2007    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    0.4643    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    1.0860   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.4026   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    1.1501   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.2354   -2.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.1219   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.3607   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.0596   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -1.2081   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.0559   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.2521    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.2537    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -1.1890    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -0.0854    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    1.2553    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -0.3944    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.9270   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -1.5475    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076   -0.8661    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061   -1.4930    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    3.1629    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8644    2.9723    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    2.6560   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    2.1264   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.5441   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.9911   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.1632   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -0.7396   -2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.0652   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -1.9302   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.6585    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    0.3204   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.9171   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.8332    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    0.6086    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -2.2846    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -2.1644   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -0.0362   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    1.4592   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.9859   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.6326    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392   -0.9181    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460    0.5658    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -0.9866    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.4828   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -2.6086    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -2.4571    2.0771 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
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 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
M  END


  Mrv1533004171511432D          

 22 22  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   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  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247367

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CNC(=O)CCCCC=CC(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)

> <INCHI_KEY>
YKPUWZUDDOIDPM-UHFFFAOYSA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.418

> <EXACT_MASS>
305.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65655535546869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.7496695443333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.95014033961181

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869171622554

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4201007817371583

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
90.3174

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247367
     RDKit          3D
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.9445    2.5728    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    1.2007    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    0.4643    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    1.0860   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.4026   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    1.1501   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.2354   -2.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.1219   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.3607   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.0596   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -1.2081   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.0559   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.2521    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.2537    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -1.1890    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -0.0854    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    1.2553    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -0.3944    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.9270   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -1.5475    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076   -0.8661    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061   -1.4930    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    3.1629    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8644    2.9723    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    2.6560   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    2.1264   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.5441   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.9911   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.1632   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -0.7396   -2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.0652   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -1.9302   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.6585    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    0.3204   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3308   -0.8332    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    0.6086    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -2.2846    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -2.1644   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -0.0362   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    1.4592   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.9859   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.6326    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392   -0.9181    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460    0.5658    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -0.9866    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.4828   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -2.6086    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -2.4571    2.0771 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.000   3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    5   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0247367
HETATM    1  C1  UNL     1      -6.944   2.573   0.904  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.804   1.201   1.228  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.745   0.464   0.666  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.863   1.086  -0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.816   0.403  -0.759  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.913   1.150  -1.669  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.900   0.235  -2.129  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.845  -0.122  -1.257  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.808   0.361  -0.099  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.190  -1.060  -1.739  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.259  -1.208  -0.697  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.996   0.056  -0.370  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.017  -0.252   0.722  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.965  -1.254   0.237  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.230  -1.189   0.042  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.161  -0.085   0.231  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.561   1.255   0.324  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.216  -0.394   1.291  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.675  -0.927  -0.449  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.556  -1.547   0.404  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.608  -0.866   0.979  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.506  -1.493   1.847  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.075   3.163   1.281  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.864   2.972   1.350  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.984   2.656  -0.209  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.024   2.126  -0.393  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.491   1.544  -2.535  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.479   1.991  -1.070  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.929  -0.163  -3.082  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.630  -0.740  -2.712  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.251  -2.065  -1.934  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.002  -1.930  -1.132  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.851  -1.658   0.225  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.612   0.320  -1.291  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.378   0.917  -0.121  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.331  -0.833   1.492  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.391   0.609   1.245  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.524  -2.285   0.004  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.715  -2.164  -0.349  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.841  -0.036  -0.740  1.00  0.00           H  
HETATM   41  H19 UNL     1       4.733   1.459  -0.348  1.00  0.00           H  
HETATM   42  H20 UNL     1       6.382   1.986  -0.020  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.375   1.633   1.372  1.00  0.00           H  
HETATM   44  H22 UNL     1       6.739  -0.918   2.154  1.00  0.00           H  
HETATM   45  H23 UNL     1       7.646   0.566   1.634  1.00  0.00           H  
HETATM   46  H24 UNL     1       8.062  -0.987   0.886  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.860  -1.483  -0.885  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.453  -2.609   0.660  1.00  0.00           H  
HETATM   49  H27 UNL     1      -6.412  -2.457   2.077  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   19   19
CONECT    6    7   27   28
CONECT    7    8   29
CONECT    8    9    9   10
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   18   40
CONECT   17   41   42   43
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   49
END

HMDB0247367
     RDKit          3D
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.9445    2.5728    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040    1.2007    1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    0.4643    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    1.0860   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.4026   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    1.1501   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.2354   -2.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.1219   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.3607   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.0596   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -1.2081   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.0559   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.2521    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.2537    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -1.1890    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -0.0854    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    1.2553    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -0.3944    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.9270   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -1.5475    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076   -0.8661    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061   -1.4930    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    3.1629    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8644    2.9723    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    2.6560   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    2.1264   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    1.5441   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.9911   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.1632   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -0.7396   -2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.0652   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -1.9302   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.6585    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    0.3204   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.9171   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.8332    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    0.6086    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -2.2846    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -2.1644   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -0.0362   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    1.4592   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.9859   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.6326    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392   -0.9181    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460    0.5658    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616   -0.9866    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.4828   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -2.6086    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -2.4571    2.0771 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidate	Generator

Chemical Formula

C₁₈H₂₇NO₃

Average Molecular Weight

305.418

Monoisotopic Molecular Weight

305.199093733

IUPAC Name

N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

Traditional Name

N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

CAS Registry Number

Not Available

SMILES

COC1=CC(CNC(=O)CCCCC=CC(C)C)=CC=C1O

InChI Identifier

InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)

InChI Key

YKPUWZUDDOIDPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an alkaloid (CAPSAICIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.8	ALOGPS
logP	3.75	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.32 m³·mol⁻¹	ChemAxon
Polarizability	35.66 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	175.028	30932474
DeepCCS	[M-H]-	172.67	30932474
DeepCCS	[M-2H]-	205.894	30932474
DeepCCS	[M+Na]+	181.205	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide	COC1=CC(CNC(=O)CCCCC=CC(C)C)=CC=C1O	3625.2	Standard polar	33892256
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide	COC1=CC(CNC(=O)CCCCC=CC(C)C)=CC=C1O	2497.8	Standard non polar	33892256
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide	COC1=CC(CNC(=O)CCCCC=CC(C)C)=CC=C1O	2555.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide,2TMS,isomer #1	COC1=CC(CN(C(=O)CCCCC=CC(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2552.7	Semi standard non polar	33892256
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide,2TMS,isomer #1	COC1=CC(CN(C(=O)CCCCC=CC(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2531.4	Standard non polar	33892256
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide,2TMS,isomer #1	COC1=CC(CN(C(=O)CCCCC=CC(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2803.1	Standard polar	33892256
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide,2TBDMS,isomer #1	COC1=CC(CN(C(=O)CCCCC=CC(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3019.0	Semi standard non polar	33892256
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide,2TBDMS,isomer #1	COC1=CC(CN(C(=O)CCCCC=CC(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2927.3	Standard non polar	33892256
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide,2TBDMS,isomer #1	COC1=CC(CN(C(=O)CCCCC=CC(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2975.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-008l-6970000000-7b38d50896ec25c914ff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 10V, Positive-QTOF	splash10-000i-0900000000-76e3a9fe9acdb820c72a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 20V, Positive-QTOF	splash10-000i-0900000000-9f757d4c546e839319ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 20V, Negative-QTOF	splash10-014i-0900000000-37abeab5328aadc6fccd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 40V, Positive-QTOF	splash10-000i-0900000000-115ff22a4b55ca18afd6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 10V, Negative-QTOF	splash10-014i-0900000000-93123ef076cfcc2e5229	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 10V, Positive-QTOF	splash10-000i-0902000000-22bbc3ee43290511c497	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 20V, Positive-QTOF	splash10-000i-0900000000-dd36e4ba84926d119822	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 40V, Positive-QTOF	splash10-000i-2900000000-6a3b9cfd6dd01a1ca4ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 10V, Negative-QTOF	splash10-014i-1900000000-447b013ff3a50801aa2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 20V, Negative-QTOF	splash10-00kf-8900000000-e95da0444b950001f518	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide 40V, Negative-QTOF	splash10-0006-9200000000-dff87ddbaa110dee5d44	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

2452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2548

PDB ID

Not Available

ChEBI ID

94524

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 N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide (HMDB0247367)

MOL for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

3D MOL for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

3D SDF for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

3D-SDF for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

PDB for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

3D PDB for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

SMILES for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

INCHI for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

Structure for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

3D Structure for HMDB0247367 (N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra