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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:48:19 UTC

Update Date

2021-09-26 23:16:44 UTC

HMDB ID

HMDB0259289

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trocimine

Description

1-(3,4,5-trimethoxybenzoyl)azocane belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on 1-(3,4,5-trimethoxybenzoyl)azocane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trocimine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trocimine 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

HMDB0259289
     RDKit          3D
Trocimine
 47 48  0  0  0  0  0  0  0  0999 V2000
    2.8757   -2.7718   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -1.5704   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.4490   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -0.4454   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.6474    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.6770    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.8696    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.2238    0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4064    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.7561   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427    0.1219   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -1.3636    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -2.0035   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.4182    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.5752    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.7715    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.7647    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    2.8846    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    4.0737    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.6573   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.6302   -0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    0.9876   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -3.0251   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.6245   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -3.5814   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.3748   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.3466    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.2750    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.8700   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.5751   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.2958   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    0.6239    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8496   -1.7855   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -1.5318    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -1.4168   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -2.9500   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -3.4784    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -2.3018    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.6080   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.1106    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    2.6474    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    3.9615    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    4.9298    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.2971    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.7964   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    0.1283   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.3076   -2.3409 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20  3  1  0
 15  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
M  END


  Mrv1572004221605222D          

 22 23  0  0  0  0            999 V2000
    4.3982    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    5.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    6.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    6.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    5.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    4.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    4.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    4.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    1.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    1.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259289

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)N1CCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3

> <INCHI_KEY>
WZSDNEJJUSYNSG-UHFFFAOYSA-N

> <FORMULA>
C17H25NO4

> <MOLECULAR_WEIGHT>
307.39

> <EXACT_MASS>
307.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07376275633598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4,5-trimethoxybenzoyl)azocane

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.537727906333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9138917193688053

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
85.6634

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
origen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259289
     RDKit          3D
Trocimine
 47 48  0  0  0  0  0  0  0  0999 V2000
    2.8757   -2.7718   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -1.5704   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.4490   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -0.4454   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.6474    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.6770    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.8696    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.2238    0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4064    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.7561   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427    0.1219   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -1.3636    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -2.0035   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.4182    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.5752    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.7715    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.7647    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    2.8846    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    4.0737    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.6573   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.6302   -0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    0.9876   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -3.0251   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.6245   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -3.5814   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.3748   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.3466    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.2750    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.8700   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.5751   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.2958   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    0.6239    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8496   -1.7855   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -1.5318    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -1.4168   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -2.9500   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -3.4784    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -2.3018    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.6080   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.1106    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    2.6474    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    3.9615    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    4.9298    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.2971    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.7964   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    0.1283   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.3076   -2.3409 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20  3  1  0
 15  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.210   2.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.875   2.103   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.209   1.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.361  11.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.140  11.983   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.562   9.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.613  11.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.625   8.297   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.675  10.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.098   8.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.876   5.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.209   5.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.543   6.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.876   4.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.209   4.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.543   3.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.543   8.263   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.876   9.033   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       4.209   9.033   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.210   3.643   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.875   3.643   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.543   2.103   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   18                                                       
CONECT   10    8   18                                                       
CONECT   11   13   14                                                       
CONECT   12   13   15                                                       
CONECT   13   11   12   17                                                  
CONECT   14   11   16   20                                                  
CONECT   15   12   16   21                                                  
CONECT   16   14   15   22                                                  
CONECT   17   13   18   19                                                  
CONECT   18    9   10   17                                                  
CONECT   19   17                                                            
CONECT   20    1   14                                                       
CONECT   21    2   15                                                       
CONECT   22    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0259289
HETATM    1  C1  UNL     1       2.876  -2.772  -1.141  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.560  -1.570  -0.854  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.932  -0.449  -0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.545  -0.445  -0.068  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.907   0.647   0.440  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.494   0.677   0.736  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.891   1.870   1.173  1.00  0.00           O  
HETATM    8  N1  UNL     1      -1.530  -0.224   0.681  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.819   0.406   1.120  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.569   0.756  -0.117  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.943   0.122  -0.103  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.870  -1.364   0.171  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.689  -2.003  -0.501  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.597  -2.418   0.420  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.318  -1.575   0.253  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.726   1.772   0.674  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.074   1.765   0.409  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.854   2.885   0.648  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.268   4.074   1.179  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.702   0.657  -0.102  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.065   0.630  -0.377  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.635   0.988  -1.598  1.00  0.00           C  
HETATM   23  H1  UNL     1       2.273  -3.025  -0.224  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.199  -2.625  -2.005  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.575  -3.581  -1.344  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.078  -1.375  -0.310  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.309  -0.347   1.756  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.600   1.275   1.771  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.761   1.870  -0.080  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.014   0.575  -1.061  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.408   0.296  -1.090  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.534   0.624   0.680  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.850  -1.785  -0.203  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.894  -1.532   1.267  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.297  -1.417  -1.361  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.084  -2.950  -0.978  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.287  -3.478   0.300  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.924  -2.302   1.466  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.058  -1.608  -0.806  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.592  -2.111   0.897  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.241   2.647   1.075  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.989   3.961   2.243  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.967   4.930   1.083  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.339   4.297   0.597  1.00  0.00           H  
HETATM   45  H23 UNL     1       6.382   1.796  -1.400  1.00  0.00           H  
HETATM   46  H24 UNL     1       6.252   0.128  -1.989  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.893   1.308  -2.341  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   26
CONECT    5    6   16   16
CONECT    6    7    7    8
CONECT    8    9   15
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   39   40
CONECT   16   17   41
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   42   43   44
CONECT   20   21
CONECT   21   22
CONECT   22   45   46   47
END

HMDB0259289
     RDKit          3D
Trocimine
 47 48  0  0  0  0  0  0  0  0999 V2000
    2.8757   -2.7718   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -1.5704   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.4490   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -0.4454   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    0.6474    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.6770    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.8696    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.2238    0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4064    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.7561   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427    0.1219   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -1.3636    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -2.0035   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.4182    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.5752    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.7715    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.7647    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    2.8846    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    4.0737    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.6573   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.6302   -0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    0.9876   -1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -3.0251   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.6245   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -3.5814   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.3748   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.3466    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.2750    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.8700   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.5751   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.2958   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    0.6239    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8496   -1.7855   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -1.5318    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -1.4168   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -2.9500   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -3.4784    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   -2.3018    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577   -1.6080   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.1106    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    2.6474    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    3.9615    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    4.9298    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.2971    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.7964   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    0.1283   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.3076   -2.3409 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20  3  1  0
 15  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3,4,5-Trimethoxybenzoyl)azocidine	MeSH
Origen	MeSH

Chemical Formula

C₁₇H₂₅NO₄

Average Molecular Weight

307.39

Monoisotopic Molecular Weight

307.178358289

IUPAC Name

1-(3,4,5-trimethoxybenzoyl)azocane

Traditional Name

origen

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)N1CCCCCCC1

InChI Identifier

InChI=1S/C17H25NO4/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)18-9-7-5-4-6-8-10-18/h11-12H,4-10H2,1-3H3

InChI Key

WZSDNEJJUSYNSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.22	ALOGPS
logP	2.54	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.66 m³·mol⁻¹	ChemAxon
Polarizability	34.07 Å³	ChemAxon
Number of Rings	2	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]+	173.332	30932474
DeepCCS	[M-H]-	170.937	30932474
DeepCCS	[M-2H]-	203.823	30932474
DeepCCS	[M+Na]+	179.389	30932474
AllCCS	[M+H]+	173.2	32859911
AllCCS	[M+H-H2O]+	170.0	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	177.5	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.29 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4871 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2287.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	261.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	166.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	518.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	634.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	153.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1151.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	443.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1493.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	309.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	425.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trocimine	COC1=CC(=CC(OC)=C1OC)C(=O)N1CCCCCCC1	3631.9	Standard polar	33892256
Trocimine	COC1=CC(=CC(OC)=C1OC)C(=O)N1CCCCCCC1	2452.8	Standard non polar	33892256
Trocimine	COC1=CC(=CC(OC)=C1OC)C(=O)N1CCCCCCC1	2505.4	Semi standard non polar	33892256

Spectra

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

24826

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 Trocimine (HMDB0259289)

MOL for HMDB0259289 (Trocimine)

3D MOL for HMDB0259289 (Trocimine)

3D SDF for HMDB0259289 (Trocimine)

3D-SDF for HMDB0259289 (Trocimine)

PDB for HMDB0259289 (Trocimine)

3D PDB for HMDB0259289 (Trocimine)

SMILES for HMDB0259289 (Trocimine)

INCHI for HMDB0259289 (Trocimine)

Structure for HMDB0259289 (Trocimine)

3D Structure for HMDB0259289 (Trocimine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized