Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:40:11 UTC

Update Date

2021-09-26 22:58:36 UTC

HMDB ID

HMDB0248367

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amtolmetin guacil

Description

Amtolmetin guacil, also known as artromed or MED 15, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Amtolmetin guacil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amtolmetin guacil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amtolmetin guacil 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


  Mrv1652309112103402D          

 31 33  0  0  0  0            999 V2000
   -7.6382    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341   -1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.4170    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
   -4.3260   -1.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0248367
     RDKit          3D
Amtolmetin guacil
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.2344   -1.4427    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.6155    1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.6965    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    1.3127    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    2.6579    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    3.3481    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    2.7536    2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    1.4233    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.7903    2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    0.8901    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    1.4937    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.2381    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1345    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.0370   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.3460   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.6659   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.7186   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -1.6667    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -1.7124    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -1.7924   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.8775   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -2.9265    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.9387   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    0.1676   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    1.0744   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011    0.9123   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0818    1.9009   -2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.2123   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084   -1.1244   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.7976   -1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.9245   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4907   -1.2897    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217   -2.5311    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -1.2420    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    0.7569    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    3.1398    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561    4.4233    2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    3.2508    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.7072    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.7918    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    1.5396    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.7543   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -2.0576   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -1.6232    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -1.6937    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    0.3709   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416    1.9567   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910    2.4018   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163    2.7211   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8785    1.4083   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6353   -0.4114   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529   -2.0222   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.5035   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -1.4947   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.0224   -2.8149 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
  8  3  1  0
 30 17  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END


  Mrv1652309112103402D          

 31 33  0  0  0  0            999 V2000
   -7.6382    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3328    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341   -1.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.4170    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
   -4.3260   -1.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248367

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OC(=O)CNC(=O)CC1=CC=C(N1C)C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)

> <INCHI_KEY>
CWJNMKKMGIAGDK-UHFFFAOYSA-N

> <FORMULA>
C24H24N2O5

> <MOLECULAR_WEIGHT>
420.465

> <EXACT_MASS>
420.168521881

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86062408741037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.2682289570000003

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.116302069117527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2364908745908996

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
116.2062

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyphenyl {2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamido}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248367
     RDKit          3D
Amtolmetin guacil
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.2344   -1.4427    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.6155    1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.6965    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    1.3127    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    2.6579    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    3.3481    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    2.7536    2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    1.4233    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.7903    2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    0.8901    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    1.4937    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.2381    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1345    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.0370   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.3460   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.6659   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.7186   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -1.6667    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -1.7124    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -1.7924   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.8775   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -2.9265    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.9387   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    0.1676   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    1.0744   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011    0.9123   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0818    1.9009   -2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.2123   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084   -1.1244   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.7976   -1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.9245   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4907   -1.2897    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217   -2.5311    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -1.2420    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    0.7569    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    3.1398    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561    4.4233    2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    3.2508    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.7072    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.7918    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    1.5396    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.7543   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -2.0576   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -1.6232    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -1.6937    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    0.3709   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416    1.9567   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910    2.4018   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163    2.7211   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8785    1.4083   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6353   -0.4114   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529   -2.0222   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.5035   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -1.4947   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.0224   -2.8149 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
  8  3  1  0
 30 17  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -14.258   3.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.353   1.785   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.821   1.946   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.916   0.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.542  -0.707   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.074  -0.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.979   0.378   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.637  -1.953   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.264  -3.360   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.106  -1.792   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.336  -0.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.829  -0.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.075  -2.936   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.395  -4.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0248367
HETATM    1  C1  UNL     1       7.234  -1.443   1.113  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.159  -0.615   1.575  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.421   0.697   1.898  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.661   1.313   1.806  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.753   2.658   2.179  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.661   3.348   2.615  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.429   2.754   2.709  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.315   1.423   2.351  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.068   0.790   2.449  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.272   0.890   1.202  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.835   1.494   0.313  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.953   0.238   1.257  1.00  0.00           C  
HETATM   13  N1  UNL     1       1.317   0.134   0.067  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.709   0.037  -1.072  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.202   0.346  -2.096  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.493  -1.666  -1.213  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.821  -1.719  -0.610  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.963  -1.667   0.800  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.284  -1.712   1.098  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.952  -1.792  -0.136  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.411  -1.878  -0.146  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.926  -2.926   0.433  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.322  -0.939  -0.710  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.852   0.168  -1.372  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.756   1.074  -1.878  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.101   0.912  -1.744  1.00  0.00           C  
HETATM   27  C21 UNL     1      -8.082   1.901  -2.274  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.581  -0.212  -1.069  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.708  -1.124  -0.559  1.00  0.00           C  
HETATM   30  N2  UNL     1      -2.088  -1.798  -1.110  1.00  0.00           N  
HETATM   31  C24 UNL     1      -2.352  -1.925  -2.564  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.491  -1.290   0.065  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.922  -2.531   1.240  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.102  -1.242   1.754  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.510   0.757   1.460  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.743   3.140   2.130  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.756   4.423   2.901  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.523   3.251   3.040  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.311   0.707   2.096  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.166  -0.792   1.745  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.284   1.540   0.005  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.557  -1.754  -2.276  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.335  -2.058  -0.708  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.183  -1.623   1.553  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.760  -1.694   2.073  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.771   0.371  -1.510  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.342   1.957  -2.403  1.00  0.00           H  
HETATM   48  H17 UNL     1      -8.591   2.402  -1.405  1.00  0.00           H  
HETATM   49  H18 UNL     1      -7.616   2.721  -2.843  1.00  0.00           H  
HETATM   50  H19 UNL     1      -8.879   1.408  -2.878  1.00  0.00           H  
HETATM   51  H20 UNL     1      -8.635  -0.411  -0.928  1.00  0.00           H  
HETATM   52  H21 UNL     1      -7.053  -2.022  -0.033  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.273  -1.504  -2.874  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.506  -1.495  -3.144  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.374  -3.022  -2.815  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   39   40
CONECT   13   14   41
CONECT   14   15   15   16
CONECT   16   17   42   43
CONECT   17   18   18   30
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   30
CONECT   21   22   22   23
CONECT   23   24   24   29
CONECT   24   25   46
CONECT   25   26   26   47
CONECT   26   27   28
CONECT   27   48   49   50
CONECT   28   29   29   51
CONECT   29   52
CONECT   30   31
CONECT   31   53   54   55
END

HMDB0248367
     RDKit          3D
Amtolmetin guacil
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.2344   -1.4427    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.6155    1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    0.6965    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    1.3127    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    2.6579    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    3.3481    2.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    2.7536    2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    1.4233    2.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.7903    2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    0.8901    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    1.4937    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.2381    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1345    0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.0370   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.3460   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.6659   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.7186   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -1.6667    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -1.7124    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -1.7924   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.8775   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -2.9265    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3220   -0.9387   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    0.1676   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    1.0744   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011    0.9123   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0818    1.9009   -2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.2123   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084   -1.1244   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.7976   -1.1102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.9245   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4907   -1.2897    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217   -2.5311    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   -1.2420    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    0.7569    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    3.1398    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561    4.4233    2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    3.2508    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.7072    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.7918    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    1.5396    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.7543   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -2.0576   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -1.6232    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -1.6937    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    0.3709   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416    1.9567   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910    2.4018   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163    2.7211   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8785    1.4083   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6353   -0.4114   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529   -2.0222   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -1.5035   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -1.4947   -3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.0224   -2.8149 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
  8  3  1  0
 30 17  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Artromed	Kegg
2-Methoxyphenyl 1-methyl-5-(4-methylbenzoylpyrrol)-2-acetamidoacetate	HMDB
MED 15	HMDB
MED-15	HMDB
MED15	HMDB
Amtolmetin guacyl	HMDB
Amtolmetineguacil	HMDB

Chemical Formula

C₂₄H₂₄N₂O₅

Average Molecular Weight

420.465

Monoisotopic Molecular Weight

420.168521881

IUPAC Name

2-methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetate

Traditional Name

2-methoxyphenyl {2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamido}acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1OC(=O)CNC(=O)CC1=CC=C(N1C)C(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)

InChI Key

CWJNMKKMGIAGDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Aryl-phenylketone
Phenol ester
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Methoxybenzene
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
N-methylpyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Azacycle
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.43	ALOGPS
logP	3.27	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.21 m³·mol⁻¹	ChemAxon
Polarizability	44.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.169	30932474
DeepCCS	[M-H]-	192.811	30932474
DeepCCS	[M-2H]-	226.514	30932474
DeepCCS	[M+Na]+	201.659	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.9	32859911
AllCCS	[M+Na]+	207.7	32859911
AllCCS	[M-H]-	202.4	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amtolmetin guacil	COC1=CC=CC=C1OC(=O)CNC(=O)CC1=CC=C(N1C)C(=O)C1=CC=C(C)C=C1	4348.4	Standard polar	33892256
Amtolmetin guacil	COC1=CC=CC=C1OC(=O)CNC(=O)CC1=CC=C(N1C)C(=O)C1=CC=C(C)C=C1	3282.2	Standard non polar	33892256
Amtolmetin guacil	COC1=CC=CC=C1OC(=O)CNC(=O)CC1=CC=C(N1C)C(=O)C1=CC=C(C)C=C1	3529.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amtolmetin guacil,1TMS,isomer #1	COC1=CC=CC=C1OC(=O)CN(C(=O)CC1=CC=C(C(=O)C2=CC=C(C)C=C2)N1C)[Si](C)(C)C	3521.4	Semi standard non polar	33892256
Amtolmetin guacil,1TMS,isomer #1	COC1=CC=CC=C1OC(=O)CN(C(=O)CC1=CC=C(C(=O)C2=CC=C(C)C=C2)N1C)[Si](C)(C)C	3211.8	Standard non polar	33892256
Amtolmetin guacil,1TMS,isomer #1	COC1=CC=CC=C1OC(=O)CN(C(=O)CC1=CC=C(C(=O)C2=CC=C(C)C=C2)N1C)[Si](C)(C)C	4525.6	Standard polar	33892256
Amtolmetin guacil,1TBDMS,isomer #1	COC1=CC=CC=C1OC(=O)CN(C(=O)CC1=CC=C(C(=O)C2=CC=C(C)C=C2)N1C)[Si](C)(C)C(C)(C)C	3762.8	Semi standard non polar	33892256
Amtolmetin guacil,1TBDMS,isomer #1	COC1=CC=CC=C1OC(=O)CN(C(=O)CC1=CC=C(C(=O)C2=CC=C(C)C=C2)N1C)[Si](C)(C)C(C)(C)C	3361.6	Standard non polar	33892256
Amtolmetin guacil,1TBDMS,isomer #1	COC1=CC=CC=C1OC(=O)CN(C(=O)CC1=CC=C(C(=O)C2=CC=C(C)C=C2)N1C)[Si](C)(C)C(C)(C)C	4519.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amtolmetin guacil GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0950100000-6c05d6153c60c96d46c5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amtolmetin guacil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amtolmetin guacil 10V, Positive-QTOF	splash10-00dm-0090600000-77c2f742435b51af78f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amtolmetin guacil 20V, Positive-QTOF	splash10-01b9-0690300000-92f24036b6c453ad0f7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amtolmetin guacil 40V, Positive-QTOF	splash10-0006-8951100000-d3ad86973e21f20a9981	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amtolmetin guacil 10V, Negative-QTOF	splash10-014i-0010900000-4389cb2125141285ea17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amtolmetin guacil 20V, Negative-QTOF	splash10-03dr-1292100000-82ce1f3ad5dcf763daf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amtolmetin guacil 40V, Negative-QTOF	splash10-0002-3970100000-774c0b9e093c0c26f022	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amtolmetin guacil

METLIN ID

Not Available

PubChem Compound

65655

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 Amtolmetin guacil (HMDB0248367)

MOL for HMDB0248367 (Amtolmetin guacil)

3D MOL for HMDB0248367 (Amtolmetin guacil)

3D SDF for HMDB0248367 (Amtolmetin guacil)

3D-SDF for HMDB0248367 (Amtolmetin guacil)

PDB for HMDB0248367 (Amtolmetin guacil)

3D PDB for HMDB0248367 (Amtolmetin guacil)

SMILES for HMDB0248367 (Amtolmetin guacil)

INCHI for HMDB0248367 (Amtolmetin guacil)

Structure for HMDB0248367 (Amtolmetin guacil)

3D Structure for HMDB0248367 (Amtolmetin guacil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra