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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:49:34 UTC

Update Date

2021-09-26 23:06:34 UTC

HMDB ID

HMDB0253389

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Igmesine

Description

Igmesine belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on Igmesine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Igmesine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Igmesine 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

HMDB0253389
     RDKit          3D
Igmesine
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.8624   -0.7000    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.4059    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.0032    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.1817    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.0281    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.5807    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.1379    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.0671    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -1.7387   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -0.4590   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    0.4759   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.1450    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -1.0755   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -0.8300   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.7994   -2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -3.0801   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -3.3647   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -2.3875   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    1.2438    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    2.2274   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    1.5272   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    2.9139   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    3.1550   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    3.8032    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.7079    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.0193    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.8359    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -1.3235    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    0.3487    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    1.1137    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.2647   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.6174    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -2.5434    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -3.1073    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.4876   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -0.1096   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.5021   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    0.9512    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.1587   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -1.5573   -3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -3.8677   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -4.3714   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -2.6739    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    2.4790   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    3.2282    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.0052   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    1.4500    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.8268   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    3.4542   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    2.3513   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    3.7626   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    3.4106    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    4.8934    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12  7  1  0
 18 13  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
M  END

  Mrv1652309112113492D          

 24 26  0  0  0  0            999 V2000
    3.2533    3.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    2.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    1.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -0.7612    0.0000 C   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  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  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
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253389

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC=CC1=CC=CC=C1)(N(C)CC1CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N/c1-3-23(22-14-8-5-9-15-22,24(2)19-21-16-17-21)18-10-13-20-11-6-4-7-12-20/h4-15,21H,3,16-19H2,1-2H3

> <INCHI_KEY>
VCZSWYIFCKGTJI-UHFFFAOYSA-N

> <FORMULA>
C23H29N

> <MOLECULAR_WEIGHT>
319.492

> <EXACT_MASS>
319.229999938

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.921015876917565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(cyclopropylmethyl)(3,6-diphenylhex-5-en-3-yl)methylamine

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
6.1811359853333325

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.624666489374508

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.06130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cyclopropylmethyl)(3,6-diphenylhex-5-en-3-yl)methylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253389
     RDKit          3D
Igmesine
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.8624   -0.7000    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.4059    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.0032    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.1817    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.0281    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.5807    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.1379    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.0671    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -1.7387   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -0.4590   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    0.4759   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.1450    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -1.0755   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -0.8300   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.7994   -2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -3.0801   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -3.3647   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -2.3875   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    1.2438    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    2.2274   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    1.5272   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    2.9139   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    3.1550   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    3.8032    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.7079    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.0193    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.8359    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -1.3235    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    0.3487    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    1.1137    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.2647   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.6174    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -2.5434    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -3.1073    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.4876   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -0.1096   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.5021   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    0.9512    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.1587   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -1.5573   -3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -3.8677   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -4.3714   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -2.6739    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    2.4790   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    3.2282    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.0052   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    1.4500    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.8268   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    3.4542   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    2.3513   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    3.7626   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    3.4106    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    4.8934    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12  7  1  0
 18 13  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.073   6.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.739   5.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.739   3.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.199   3.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.429   2.429   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.889   2.429   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.119   3.763   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.421   3.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.191   5.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.421   6.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.119   6.430   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.889   5.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.279   3.763   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.049   5.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.589   5.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.359   3.763   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.589   2.429   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.049   2.429   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.739   2.223   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.405   1.453   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.073   1.453   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.073  -0.087   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.843  -1.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.303  -1.421   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13   19                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    3   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   24                                                       
CONECT   24   23   22                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0253389
HETATM    1  C1  UNL     1      -2.862  -0.700   1.826  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.380  -0.406   1.863  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.744   0.003   0.585  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.783   0.182   0.933  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.405  -1.028   1.453  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.553  -1.581   1.302  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.675  -1.138   0.521  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.684  -2.067   0.240  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.836  -1.739  -0.417  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.050  -0.459  -0.834  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.079   0.476  -0.573  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.920   0.145   0.088  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.798  -1.075  -0.409  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.462  -0.830  -1.752  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.483  -1.799  -2.719  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.842  -3.080  -2.403  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.175  -3.365  -1.117  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.159  -2.387  -0.128  1.00  0.00           C  
HETATM   19  N1  UNL     1      -1.173   1.244   0.057  1.00  0.00           N  
HETATM   20  C19 UNL     1      -0.258   2.227  -0.334  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.511   1.527  -0.159  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.856   2.914  -0.704  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.370   3.155  -0.923  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.687   3.803   0.213  1.00  0.00           C  
HETATM   25  H1  UNL     1      -3.074  -1.708   2.300  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.481  -0.019   2.434  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.163  -0.836   0.778  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.902  -1.323   2.241  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.151   0.349   2.693  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.948   1.114   1.437  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.262   0.265  -0.109  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.745  -1.617   2.160  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.722  -2.543   1.860  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.575  -3.107   0.544  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.603  -2.488  -0.618  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.930  -0.110  -1.357  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.213   1.502  -0.887  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.197   0.951   0.298  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.183   0.159  -2.014  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.213  -1.557  -3.749  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.864  -3.868  -3.161  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.461  -4.371  -0.860  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.434  -2.674   0.850  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.509   2.479  -1.428  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.321   3.228   0.159  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.809   2.005  -0.389  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.172   1.450   0.735  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.931   0.827  -0.907  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.224   3.454  -1.381  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.069   2.351  -0.650  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.659   3.763  -1.817  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.824   3.411   1.239  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.592   4.893   0.179  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   13   19
CONECT    4    5   30   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   43
CONECT   19   20   21
CONECT   20   44   45   46
CONECT   21   22   47   48
CONECT   22   23   24   49
CONECT   23   24   50   51
CONECT   24   52   53
END

HMDB0253389
     RDKit          3D
Igmesine
 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.8624   -0.7000    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.4059    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.0032    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.1817    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -1.0281    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.5807    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.1379    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -2.0671    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -1.7387   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -0.4590   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    0.4759   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.1450    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -1.0755   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -0.8300   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.7994   -2.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -3.0801   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -3.3647   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -2.3875   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    1.2438    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    2.2274   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    1.5272   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    2.9139   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    3.1550   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    3.8032    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -1.7079    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.0193    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.8359    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -1.3235    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    0.3487    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    1.1137    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.2647   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.6174    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -2.5434    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -3.1073    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.4876   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -0.1096   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.5021   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    0.9512    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.1587   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -1.5573   -3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -3.8677   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -4.3714   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -2.6739    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    2.4790   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    3.2282    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    2.0052   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    1.4500    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.8268   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    3.4542   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    2.3513   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    3.7626   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    3.4106    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    4.8934    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  3 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12  7  1  0
 18 13  1  0
 24 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉N

Average Molecular Weight

319.492

Monoisotopic Molecular Weight

319.229999938

IUPAC Name

(cyclopropylmethyl)(3,6-diphenylhex-5-en-3-yl)methylamine

Traditional Name

(cyclopropylmethyl)(3,6-diphenylhex-5-en-3-yl)methylamine

CAS Registry Number

Not Available

SMILES

CCC(CC=CC1=CC=CC=C1)(N(C)CC1CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H29N/c1-3-23(22-14-8-5-9-15-22,24(2)19-21-16-17-21)18-10-13-20-11-6-4-7-12-20/h4-15,21H,3,16-19H2,1-2H3

InChI Key

VCZSWYIFCKGTJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Styrene
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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	6.02	ALOGPS
logP	6.18	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	10.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.06 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.263	30932474
DeepCCS	[M-H]-	177.905	30932474
DeepCCS	[M-2H]-	211.488	30932474
DeepCCS	[M+Na]+	186.714	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Igmesine	CCC(CC=CC1=CC=CC=C1)(N(C)CC1CC1)C1=CC=CC=C1	2977.3	Standard polar	33892256
Igmesine	CCC(CC=CC1=CC=CC=C1)(N(C)CC1CC1)C1=CC=CC=C1	2438.9	Standard non polar	33892256
Igmesine	CCC(CC=CC1=CC=CC=C1)(N(C)CC1CC1)C1=CC=CC=C1	2501.5	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 - Igmesine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5940000000-5237bd5da8a8468f5069	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Igmesine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Igmesine 10V, Positive-QTOF	splash10-00di-4329000000-d6dbf1d0ebbdab1c6f1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Igmesine 20V, Positive-QTOF	splash10-0kv3-8941000000-a1fe1bf47f24b73510e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Igmesine 40V, Positive-QTOF	splash10-014l-9500000000-d13253c03d7b953cc96c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Igmesine 10V, Negative-QTOF	splash10-014i-0009000000-00df3edd051785e9ceaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Igmesine 20V, Negative-QTOF	splash10-014i-4589000000-0339d2284cc3cc14661f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Igmesine 40V, Negative-QTOF	splash10-053j-1390000000-03f1a76ccdcb5edb4255	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Igmesine

METLIN ID

Not Available

PubChem Compound

123761

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 Igmesine (HMDB0253389)

MOL for HMDB0253389 (Igmesine)

3D MOL for HMDB0253389 (Igmesine)

3D SDF for HMDB0253389 (Igmesine)

3D-SDF for HMDB0253389 (Igmesine)

PDB for HMDB0253389 (Igmesine)

3D PDB for HMDB0253389 (Igmesine)

SMILES for HMDB0253389 (Igmesine)

INCHI for HMDB0253389 (Igmesine)

Structure for HMDB0253389 (Igmesine)

3D Structure for HMDB0253389 (Igmesine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra