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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:43:34 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259230

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trimebutine

Description

Trimebutine 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. Based on a literature review very few articles have been published on Trimebutine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trimebutine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trimebutine 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

  Mrv1533004241523112D          

 28 29  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   -1.2375    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   -2.4750    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   -4.9500    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   -4.9500    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   -4.9500    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    4.2868   -2.2539    0.0000 C   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
 26 28  1  0  0  0  0
M  END

HMDB0259230
     RDKit          3D
trimebutine
 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.7085   -0.5657    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.0299    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -0.8030    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.3728   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -0.9433   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.9891    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.6136    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.3676    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.4512    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.0743    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.0237    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.5956    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.7378    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    1.3061   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    0.6198   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.8309   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    1.4907   -2.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.5895   -3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.2816   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6780    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.5761    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.9492    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    3.4412   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    2.5308   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.1622   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -1.4862   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8929    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -1.1331   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.0425    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.1551    3.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -1.4755    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.0809    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.4896    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -1.1882   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.5175   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -0.9694    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.6860    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.5996    3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085    0.0027    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545   -0.4502   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    0.6356   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.0847   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.6243   -3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    2.2928   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.0460   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.3420   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.3113    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    3.6223    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.5155   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.9184   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    0.4963   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   -3.3518    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -3.1791    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -3.4234   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -1.8005   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -1.4875   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -0.1281   -1.1971 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
 19  8  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END

  Mrv1533004241523112D          

 28 29  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   -1.2375    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   -2.4750    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   -4.9500    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   -4.9500    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   -4.9500    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    4.2868   -2.2539    0.0000 C   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
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259230

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3

> <INCHI_KEY>
LORDFXWUHHSAQU-UHFFFAOYSA-N

> <FORMULA>
C22H29NO5

> <MOLECULAR_WEIGHT>
387.476

> <EXACT_MASS>
387.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42832252590719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.109692755999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.476314387508435

> <JCHEM_POLAR_SURFACE_AREA>
57.23000000000001

> <JCHEM_REFRACTIVITY>
108.93700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimebutine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259230
     RDKit          3D
trimebutine
 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.7085   -0.5657    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.0299    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -0.8030    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.3728   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -0.9433   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.9891    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.6136    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.3676    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.4512    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.0743    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.0237    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.5956    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.7378    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    1.3061   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    0.6198   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.8309   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    1.4907   -2.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.5895   -3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.2816   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6780    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.5761    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.9492    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    3.4412   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    2.5308   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.1622   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -1.4862   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8929    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -1.1331   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.0425    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.1551    3.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -1.4755    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.0809    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.4896    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -1.1882   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.5175   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -0.9694    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.6860    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.5996    3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085    0.0027    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545   -0.4502   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    0.6356   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.0847   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.6243   -3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    2.2928   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.0460   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.3420   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.3113    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    3.6223    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.5155   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.9184   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    0.4963   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   -3.3518    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -3.1791    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -3.4234   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -1.8005   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -1.4875   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -0.1281   -1.1971 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
 19  8  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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       8.002  -4.207   0.000  0.00  0.00           C+0
HETATM   28  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   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0259230
HETATM    1  C1  UNL     1      -3.708  -0.566   2.560  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.487  -1.030   1.759  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.683  -0.803   0.289  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.547  -1.373  -0.523  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.286  -0.943  -0.424  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.732  -0.989   0.456  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.520  -1.614   1.518  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.045  -0.368   0.261  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.964  -0.451   1.277  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.218   0.074   1.221  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.178   0.024   2.203  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.959  -0.596   3.421  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.557   0.738   0.029  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.810   1.306  -0.123  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.923   0.620  -0.641  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.650   0.831  -0.998  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.027   1.491  -2.153  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.102   1.590  -3.210  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.387   0.282  -0.897  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.745   0.678   0.014  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.589   1.576   1.018  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.633   2.949   0.796  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.838   3.441  -0.462  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.995   2.531  -1.478  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.949   1.162  -1.251  1.00  0.00           C  
HETATM   26  N1  UNL     1      -3.898  -1.486  -0.033  1.00  0.00           N  
HETATM   27  C21 UNL     1      -3.925  -2.893   0.127  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.649  -1.133  -1.163  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.337   0.043   1.921  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.449  -0.155   3.548  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.344  -1.475   2.813  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.330  -2.081   1.975  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.594  -0.490   2.160  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.847  -1.188  -1.622  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.660  -2.517  -0.508  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.665  -0.969   2.173  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.896  -0.686   3.685  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.443  -1.600   3.503  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.408   0.003   4.278  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.955  -0.450  -0.363  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.873   0.636  -1.763  1.00  0.00           H  
HETATM   42  H14 UNL     1       7.873   1.085  -0.338  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.630   0.624  -3.462  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.271   2.293  -2.956  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.599   2.046  -4.097  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.663   0.342  -1.687  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.392   1.311   2.056  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.507   3.622   1.634  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.869   4.515  -0.610  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.154   2.918  -2.463  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.051   0.496  -2.084  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.338  -3.352   0.909  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.021  -3.179   0.200  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.609  -3.423  -0.824  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.588  -1.800  -1.100  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.229  -1.488  -2.146  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.098  -0.128  -1.197  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   20   26
CONECT    4    5   34   35
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   19
CONECT    9   10   36
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   37   38   39
CONECT   13   14   16
CONECT   14   15
CONECT   15   40   41   42
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   43   44   45
CONECT   19   46
CONECT   20   21   21   25
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   51
CONECT   26   27   28
CONECT   27   52   53   54
CONECT   28   55   56   57
END

HMDB0259230
     RDKit          3D
trimebutine
 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.7085   -0.5657    2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.0299    1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -0.8030    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.3728   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -0.9433   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -0.9891    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.6136    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.3676    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.4512    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.0743    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.0237    2.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.5956    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.7378    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    1.3061   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    0.6198   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.8309   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    1.4907   -2.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.5895   -3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.2816   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6780    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    1.5761    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.9492    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    3.4412   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    2.5308   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.1622   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -1.4862   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8929    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -1.1331   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    0.0425    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -0.1551    3.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -1.4755    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.0809    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.4896    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -1.1882   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.5175   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -0.9694    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.6860    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.5996    3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085    0.0027    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545   -0.4502   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    0.6356   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.0847   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.6243   -3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    2.2928   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.0460   -4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.3420   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.3113    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    3.6223    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.5155   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.9184   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    0.4963   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377   -3.3518    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -3.1791    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -3.4234   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -1.8005   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -1.4875   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -0.1281   -1.1971 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
 19  8  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Trimebutina	Kegg
Debridat	MeSH
Maleate salt, trimebutine	MeSH
Maleate, trimebutine	MeSH
Modulon	MeSH
Polibutin	MeSH
Salt, trimebutine maleate	MeSH
Transacalm	MeSH
Trimebutine maleate	MeSH
Trimebutine maleate salt	MeSH
2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoic acid	Generator

Chemical Formula

C₂₂H₂₉NO₅

Average Molecular Weight

387.476

Monoisotopic Molecular Weight

387.204573038

IUPAC Name

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

Traditional Name

trimebutine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3

InChI Key

LORDFXWUHHSAQU-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
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organonitrogen compound
Organic oxygen 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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.94	ALOGPS
logP	4.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.94 m³·mol⁻¹	ChemAxon
Polarizability	42.43 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]+	208.783	30932474
DeepCCS	[M-H]-	206.2	30932474
DeepCCS	[M-2H]-	240.716	30932474
DeepCCS	[M+Na]+	216.616	30932474
AllCCS	[M+H]+	194.4	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trimebutine	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1	3646.4	Standard polar	33892256
trimebutine	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1	2715.9	Standard non polar	33892256
trimebutine	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1	2658.8	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 - Trimebutine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-ad984a6f0c7a3f96611c	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimebutine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trimebutine , positive-QTOF	splash10-0005-0923000000-c0a19149d59650fa4cd7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trimebutine , positive-QTOF	splash10-0005-0913000000-86faf1281b06b2dec84c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trimebutine 35V, Positive-QTOF	splash10-0002-1910000000-86959785b243cdfd40aa	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimebutine 10V, Positive-QTOF	splash10-002r-0509000000-58216dd9f475d0c6922b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimebutine 20V, Positive-QTOF	splash10-004i-1903000000-f9c828257eb7c98bde64	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimebutine 40V, Positive-QTOF	splash10-0032-5900000000-a43d5c6b68c9b76504c4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimebutine 10V, Negative-QTOF	splash10-000i-0109000000-f2eca76ccd4b6730422a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimebutine 20V, Negative-QTOF	splash10-0079-0529000000-fb5007ecf3e079d47e54	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trimebutine 40V, Negative-QTOF	splash10-08i0-3952000000-a35e74fd84cf88a5038c	2017-07-26	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

DB09089

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trimebutine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Trimebutine (HMDB0259230)

MOL for HMDB0259230 (Trimebutine)

3D MOL for HMDB0259230 (Trimebutine)

3D SDF for HMDB0259230 (Trimebutine)

3D-SDF for HMDB0259230 (Trimebutine)

PDB for HMDB0259230 (Trimebutine)

3D PDB for HMDB0259230 (Trimebutine)

SMILES for HMDB0259230 (Trimebutine)

INCHI for HMDB0259230 (Trimebutine)

Structure for HMDB0259230 (Trimebutine)

3D Structure for HMDB0259230 (Trimebutine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra