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Showing metabocard for Cutamesine (HMDB0250596)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:41:20 UTC
Update Date2021-09-26 23:02:09 UTC
HMDB IDHMDB0250596
Secondary Accession NumbersNone
Metabolite Identification
Common NameCutamesine
DescriptionCutamesine belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Based on a literature review a significant number of articles have been published on Cutamesine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cutamesine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cutamesine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250596 (Cutamesine)


  Mrv1652309112109412D          

 27 29  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250596 (Cutamesine)

HMDB0250596
     RDKit          3D
Cutamesine
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.9903    2.9857    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    1.7208    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    1.4757    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    2.4322    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    2.1648    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.9239   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.6229   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.0970    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.2430    0.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.3755   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -1.4972   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.0162    0.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.2822    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.3353   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.4781   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557   -0.4436   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413    0.5477   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    0.5629   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -0.4065   -3.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -1.3805   -3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054   -1.3968   -2.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.1804    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.4101    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -0.0478   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.2248    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -0.7375    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522   -2.0430   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    3.2625    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    3.7228    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0753    2.9579    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    3.4136    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    2.9805    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.5965   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.0702   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.8663    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.7701    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -2.2940    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.3937   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.5667   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -0.9502   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.7298    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.9073   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.0711   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    1.4126   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -1.5346   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -0.1341    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.2856   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728    1.3364   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880   -0.4277   -4.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -2.1391   -4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -2.1644   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -2.2493    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.7527    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.0386    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.5608    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -1.0484   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091   -2.5226   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -2.7335    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -2.0336   -1.2741 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  2  0
  6  7  1  0
  7  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
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  9  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END
Download

3D SDF for HMDB0250596 (Cutamesine)


  Mrv1652309112109412D          

 27 29  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250596

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3

> <INCHI_KEY>
UVSWWUWQVAQPJR-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O2

> <MOLECULAR_WEIGHT>
368.521

> <EXACT_MASS>
368.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.46814618434071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.192783822999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.330490338844175

> <JCHEM_POLAR_SURFACE_AREA>
24.94

> <JCHEM_REFRACTIVITY>
112.30080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cutamesine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250596 (Cutamesine)

HMDB0250596
     RDKit          3D
Cutamesine
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.9903    2.9857    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    1.7208    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    1.4757    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    2.4322    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    2.1648    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.9239   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.6229   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    0.0970    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.2430    0.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.3755   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -1.4972   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.0162    0.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.2822    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.3353   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.4781   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557   -0.4436   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413    0.5477   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    0.5629   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429   -0.4065   -3.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -1.3805   -3.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054   -1.3968   -2.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.1804    1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.4101    1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -0.0478   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.2248    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -0.7375    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522   -2.0430   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    3.2625    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    3.7228    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0753    2.9579    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207    3.4136    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    2.9805    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.5965   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.0702   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.8663    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.7701    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -2.2940    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.3937   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.5667   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -0.9502   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.7298    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.9073   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.0711   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    1.4126   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -1.5346   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -0.1341    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.2856   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728    1.3364   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880   -0.4277   -4.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -2.1391   -4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -2.1644   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -2.2493    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.7527    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.0386    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.5608    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -1.0484   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7091   -2.5226   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -2.7335    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1260   -2.0336   -1.2741 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  2  0
  6  7  1  0
  7  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
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  9  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END
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PDB for HMDB0250596 (Cutamesine)

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      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.337 -16.940   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    4   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END
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3D PDB for HMDB0250596 (Cutamesine)

COMPND    HMDB0250596
HETATM    1  C1  UNL     1      -7.990   2.986   1.538  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.604   1.721   1.042  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.280   1.476   0.691  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.326   2.432   0.806  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.014   2.165   0.451  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.650   0.924  -0.024  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.255   0.623  -0.402  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.558   0.097   0.808  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.183  -0.243   0.639  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.080  -1.376  -0.199  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.545  -1.497  -0.457  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.348  -1.016   0.619  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.857   0.282   0.327  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.891   0.335  -0.753  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.119  -0.478  -0.406  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.156  -0.444  -1.461  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.141   0.548  -1.495  1.00  0.00           C  
HETATM   18  C15 UNL     1       8.121   0.563  -2.489  1.00  0.00           C  
HETATM   19  C16 UNL     1       8.143  -0.406  -3.472  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.173  -1.380  -3.438  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.205  -1.397  -2.457  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.702  -1.180   1.872  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.398  -0.410   1.966  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.611  -0.048  -0.143  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.937   0.225   0.216  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.920  -0.738   0.105  1.00  0.00           O  
HETATM   27  C23 UNL     1      -6.752  -2.043  -0.350  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.358   3.263   2.401  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.861   3.723   0.731  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.075   2.958   1.797  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.621   3.414   1.182  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.307   2.980   0.568  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.792   1.596  -0.732  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.268  -0.070  -1.255  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.665   0.866   1.606  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.171  -0.770   1.190  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.228  -2.294   0.386  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.519  -1.394  -1.119  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.788  -2.567  -0.623  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.844  -0.950  -1.377  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.195   0.730   1.274  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.989   0.907  -0.039  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.553   0.071  -1.747  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.227   1.413  -0.814  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.778  -1.535  -0.331  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.603  -0.134   0.527  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.100   1.286  -0.724  1.00  0.00           H  
HETATM   48  H21 UNL     1       8.873   1.336  -2.497  1.00  0.00           H  
HETATM   49  H22 UNL     1       8.888  -0.428  -4.260  1.00  0.00           H  
HETATM   50  H23 UNL     1       7.207  -2.139  -4.224  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.454  -2.164  -2.443  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.548  -2.249   2.069  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.380  -0.753   2.658  1.00  0.00           H  
HETATM   54  H27 UNL     1      -0.307  -1.039   2.545  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.475   0.561   2.446  1.00  0.00           H  
HETATM   56  H29 UNL     1      -4.424  -1.048  -0.505  1.00  0.00           H  
HETATM   57  H30 UNL     1      -7.709  -2.523  -0.657  1.00  0.00           H  
HETATM   58  H31 UNL     1      -6.272  -2.733   0.351  1.00  0.00           H  
HETATM   59  H32 UNL     1      -6.126  -2.034  -1.274  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   23
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   22
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   17   21
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   51
CONECT   22   23   52   53
CONECT   23   54   55
CONECT   24   25   25   56
CONECT   25   26
CONECT   26   27
CONECT   27   57   58   59
END
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SMILES for HMDB0250596 (Cutamesine)

COC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C1
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INCHI for HMDB0250596 (Cutamesine)

InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(3,4-Dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochlorideMeSH
Chemical FormulaC23H32N2O2
Average Molecular Weight368.521
Monoisotopic Molecular Weight368.246378278
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine
Traditional Namecutamesine
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C1
InChI Identifier
InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
InChI KeyUVSWWUWQVAQPJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropylamines
Direct ParentPhenylpropylamines
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenylpropylamine
  • Phenethylamine
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Aralkylamine
  • N-alkylpiperazine
  • 1,4-diazinane
  • Piperazine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.81ALOGPS
logP4.19ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)8.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area24.94 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity112.3 m³·mol⁻¹ChemAxon
Polarizability44.47 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+194.96930932474
DeepCCS[M-H]-192.61130932474
DeepCCS[M-2H]-226.63630932474
DeepCCS[M+Na]+201.98730932474
AllCCS[M+H]+193.832859911
AllCCS[M+H-H2O]+191.132859911
AllCCS[M+NH4]+196.232859911
AllCCS[M+Na]+196.932859911
AllCCS[M-H]-195.332859911
AllCCS[M+Na-2H]-195.832859911
AllCCS[M+HCOO]-196.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CutamesineCOC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C13685.2Standard polar33892256
CutamesineCOC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C12778.7Standard non polar33892256
CutamesineCOC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C12872.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cutamesine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wmm-3690000000-7ff4521816116d96558d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cutamesine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cutamesine 10V, Positive-QTOFsplash10-014i-0009000000-a0ac7e87071de4875ca72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cutamesine 20V, Positive-QTOFsplash10-014i-0249000000-220ec418fc7a5d4f62b72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cutamesine 40V, Positive-QTOFsplash10-014i-2913000000-35e4d8b05e407b4f58442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cutamesine 10V, Negative-QTOFsplash10-014i-0009000000-89dd2a0f6d0dd4ac3f5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cutamesine 20V, Negative-QTOFsplash10-00kr-0209000000-0590e8d808cceef887052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cutamesine 40V, Negative-QTOFsplash10-000i-1973000000-9ded447da950ffc2dcab2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8082975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCutamesine
METLIN IDNot Available
PubChem Compound9907323
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]