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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:41:47 UTC

Update Date

2021-09-26 23:09:42 UTC

HMDB ID

HMDB0255125

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Desmethyltrimebutine

Description

N-Desmethyltrimebutine, also known as N-desmethyl-TMB or NDTMB, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. N-Desmethyltrimebutine is a drug. N-Desmethyltrimebutine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-desmethyltrimebutine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Desmethyltrimebutine 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


  Mrv1652306281721042D          

 27 28  0  0  0  0            999 V2000
    4.2868    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 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
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0255125
     RDKit          3D
N-Desmethyltrimebutine
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.0013   -2.3483    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.2525   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.0872   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.1140    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.0478    0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.0327    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    0.2752    2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.1180    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.4694   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -0.5518   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.9113   -2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -1.2260   -3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -0.2770   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.3485   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    0.8096   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.0811    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.3552    1.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.7232    3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    0.1542    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.1828   -1.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    1.2766   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.2801    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -0.3879   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -0.2472    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055    0.5846    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    1.2571    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.0940    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -3.0649   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.0015    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.9629    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -1.3573   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -1.3294   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.9818    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -0.7636    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.6809   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.3435   -3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -2.1014   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.5405   -4.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    1.0147   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    0.7448   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    1.7256   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -0.1582    3.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    1.1323    3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.4931    3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.4309    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    2.0907   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.3982   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.1073   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.6003   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.0403   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042   -0.7615    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7103    0.7040    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    1.9138    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.6463    1.9016 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  3 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19  8  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END


  Mrv1652306281721042D          

 27 28  0  0  0  0            999 V2000
    4.2868    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 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
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255125

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(NC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO5/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4/h7-13,22H,6,14H2,1-5H3

> <INCHI_KEY>
ZFPDLGDYDUPYEZ-UHFFFAOYSA-N

> <FORMULA>
C21H27NO5

> <MOLECULAR_WEIGHT>
373.449

> <EXACT_MASS>
373.188922973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19456385079829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.726644818666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.671922554686297

> <JCHEM_POLAR_SURFACE_AREA>
66.02000000000001

> <JCHEM_REFRACTIVITY>
103.64230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255125
     RDKit          3D
N-Desmethyltrimebutine
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.0013   -2.3483    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.2525   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.0872   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.1140    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.0478    0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.0327    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    0.2752    2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.1180    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.4694   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -0.5518   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.9113   -2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -1.2260   -3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -0.2770   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.3485   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    0.8096   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.0811    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.3552    1.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.7232    3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    0.1542    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.1828   -1.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    1.2766   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.2801    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -0.3879   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -0.2472    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055    0.5846    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    1.2571    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.0940    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -3.0649   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.0015    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.9629    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -1.3573   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -1.3294   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.9818    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -0.7636    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.6809   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.3435   -3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -2.1014   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.5405   -4.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    1.0147   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    0.7448   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    1.7256   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -0.1582    3.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    1.1323    3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.4931    3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.4309    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    2.0907   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.3982   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.1073   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.6003   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.0403   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042   -0.7615    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7103    0.7040    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    1.9138    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.6463    1.9016 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  3 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19  8  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 28-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUN-17         0                                  
HETATM    1  C   UNK     0       8.002   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.232  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.772  -2.874   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.312  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20   26                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16                                                            
CONECT   18   10   19                                                       
CONECT   19   18                                                            
CONECT   20    3   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    3   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0255125
HETATM    1  C1  UNL     1      -3.001  -2.348   0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.817  -1.253  -0.954  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.851   0.087  -0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.728   0.114   0.737  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.441  -0.048   0.165  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.710   0.033   0.902  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.494   0.275   2.151  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.067  -0.118   0.439  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.449  -0.469  -0.830  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.773  -0.552  -1.180  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.128  -0.911  -2.462  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.236  -1.226  -3.493  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.753  -0.277  -0.245  1.00  0.00           C  
HETATM   14  O4  UNL     1       6.120  -0.348  -0.562  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.810   0.810  -1.036  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.418   0.081   1.048  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.421   0.355   1.978  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.089   0.723   3.275  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.082   0.154   1.370  1.00  0.00           C  
HETATM   20  N1  UNL     1      -2.708   1.183  -1.174  1.00  0.00           N  
HETATM   21  C15 UNL     1      -1.526   1.277  -1.930  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.176   0.280   0.388  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.253  -0.388  -0.112  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.530  -0.247   0.454  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.705   0.585   1.540  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.633   1.257   2.045  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.398   1.094   1.465  1.00  0.00           C  
HETATM   28  H1  UNL     1      -3.798  -3.065  -0.293  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.105  -3.002   0.191  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.384  -1.963   1.044  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.745  -1.357  -1.315  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.424  -1.329  -1.850  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.750   0.982   1.440  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.811  -0.764   1.462  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.651  -0.681  -1.548  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.635  -0.344  -3.761  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.605  -2.101  -3.221  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.826  -1.540  -4.396  1.00  0.00           H  
HETATM   39  H12 UNL     1       7.730   1.015  -0.411  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.104   0.745  -2.088  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.168   1.726  -0.913  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.721  -0.158   3.857  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.979   1.132   3.826  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.258   1.493   3.307  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.824   0.431   2.386  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.060   2.091  -0.784  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.272   0.398  -2.544  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.704   2.107  -2.699  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.618   1.600  -1.391  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.166  -1.040  -0.948  1.00  0.00           H  
HETATM   51  H24 UNL     1      -7.404  -0.761   0.075  1.00  0.00           H  
HETATM   52  H25 UNL     1      -7.710   0.704   1.991  1.00  0.00           H  
HETATM   53  H26 UNL     1      -5.744   1.914   2.892  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.588   1.646   1.902  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   20   22
CONECT    4    5   33   34
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   19
CONECT    9   10   35
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   36   37   38
CONECT   13   14   16
CONECT   14   15
CONECT   15   39   40   41
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   42   43   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   47   48   49
CONECT   22   23   23   27
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   54
END

HMDB0255125
     RDKit          3D
N-Desmethyltrimebutine
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.0013   -2.3483    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.2525   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.0872   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.1140    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.0478    0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.0327    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    0.2752    2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.1180    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.4694   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -0.5518   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -0.9113   -2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -1.2260   -3.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -0.2770   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -0.3485   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    0.8096   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.0811    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.3552    1.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    0.7232    3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    0.1542    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.1828   -1.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    1.2766   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.2801    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -0.3879   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -0.2472    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055    0.5846    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    1.2571    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.0940    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -3.0649   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.0015    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -1.9629    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -1.3573   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -1.3294   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.9818    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -0.7636    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.6809   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -0.3435   -3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -2.1014   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.5405   -4.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    1.0147   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    0.7448   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    1.7256   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -0.1582    3.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    1.1323    3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.4931    3.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.4309    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    2.0907   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.3982   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.1073   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.6003   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.0403   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042   -0.7615    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7103    0.7040    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    1.9138    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880    1.6463    1.9016 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  3 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19  8  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Desmethyl-TMB	MeSH
NDTMB	MeSH

Chemical Formula

C₂₁H₂₇NO₅

Average Molecular Weight

373.449

Monoisotopic Molecular Weight

373.188922973

IUPAC Name

2-(methylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

Traditional Name

2-(methylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate

CAS Registry Number

Not Available

SMILES

CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(NC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H27NO5/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4/h7-13,22H,6,14H2,1-5H3

InChI Key

ZFPDLGDYDUPYEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
Benzoate ester
Phenylpropane
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aralkylamine
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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)

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	3.28	ALOGPS
logP	3.73	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.02 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.64 m³·mol⁻¹	ChemAxon
Polarizability	40.19 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]+	203.851	30932474
DeepCCS	[M-H]-	201.31	30932474
DeepCCS	[M-2H]-	235.864	30932474
DeepCCS	[M+Na]+	212.154	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethyltrimebutine	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(NC)C1=CC=CC=C1	3591.8	Standard polar	33892256
N-Desmethyltrimebutine	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(NC)C1=CC=CC=C1	2748.8	Standard non polar	33892256
N-Desmethyltrimebutine	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(NC)C1=CC=CC=C1	2673.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethyltrimebutine,1TMS,isomer #1	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(C1=CC=CC=C1)N(C)[Si](C)(C)C	2828.3	Semi standard non polar	33892256
N-Desmethyltrimebutine,1TMS,isomer #1	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(C1=CC=CC=C1)N(C)[Si](C)(C)C	2802.4	Standard non polar	33892256
N-Desmethyltrimebutine,1TMS,isomer #1	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(C1=CC=CC=C1)N(C)[Si](C)(C)C	3640.7	Standard polar	33892256
N-Desmethyltrimebutine,1TBDMS,isomer #1	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(C1=CC=CC=C1)N(C)[Si](C)(C)C(C)(C)C	3081.0	Semi standard non polar	33892256
N-Desmethyltrimebutine,1TBDMS,isomer #1	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(C1=CC=CC=C1)N(C)[Si](C)(C)C(C)(C)C	2970.9	Standard non polar	33892256
N-Desmethyltrimebutine,1TBDMS,isomer #1	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(C1=CC=CC=C1)N(C)[Si](C)(C)C(C)(C)C	3654.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyltrimebutine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ba-1900000000-f952661fe9574200fd73	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyltrimebutine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

DBMET01503

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

Not Available

METLIN ID

Not Available

PubChem Compound

134748

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 N-Desmethyltrimebutine (HMDB0255125)

MOL for HMDB0255125 (N-Desmethyltrimebutine)

3D MOL for HMDB0255125 (N-Desmethyltrimebutine)

3D SDF for HMDB0255125 (N-Desmethyltrimebutine)

3D-SDF for HMDB0255125 (N-Desmethyltrimebutine)

PDB for HMDB0255125 (N-Desmethyltrimebutine)

3D PDB for HMDB0255125 (N-Desmethyltrimebutine)

SMILES for HMDB0255125 (N-Desmethyltrimebutine)

INCHI for HMDB0255125 (N-Desmethyltrimebutine)

Structure for HMDB0255125 (N-Desmethyltrimebutine)

3D Structure for HMDB0255125 (N-Desmethyltrimebutine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra