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 18:34:01 UTC

Update Date

2021-09-26 23:14:00 UTC

HMDB ID

HMDB0257551

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester

Description

N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2(s)-(acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-l-methionine ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester 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

  Mrv1652309112120342D          

 27 27  0  0  0  0            999 V2000
    1.2546   -7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -6.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -6.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -5.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -4.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -3.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -4.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -3.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -4.4921    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0257551
     RDKit          3D
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl...
 56 56  0  0  0  0  0  0  0  0999 V2000
    4.1451    1.3757    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.1827    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -0.1546    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -0.5253    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.5753    1.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.8548   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.9445   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.6377   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -0.3061   -2.8872 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.3258   -2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.1538   -0.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -0.4952   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.4648   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -0.8550   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -2.3470   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.8729   -0.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -2.2026   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.3095   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -2.4984   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -0.5924    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    0.7963    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.2168    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    2.5084    2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    3.4326    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    3.0181    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    1.6961    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    1.3183    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.2600    3.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    2.3244    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    1.4477    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -0.6494    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    0.5072    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.0371   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.3278   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -2.8627   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -1.5235   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -2.5580   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    1.6267   -2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.0228   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    1.5473   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -1.9187    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.3799   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -2.9291   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -2.5501   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.5215   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.5009   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -0.2384   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -0.9400    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.2911    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.4726    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    2.8476    3.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    4.4592    2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    3.7445    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    1.9908    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.2955    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    1.5973   -0.9184 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

  Mrv1652309112120342D          

 27 27  0  0  0  0            999 V2000
    1.2546   -7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -6.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -6.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -5.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -4.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -3.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -4.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -3.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -4.4921    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257551

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)CC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)

> <INCHI_KEY>
ZVQXPUMRSJGLSF-UHFFFAOYSA-N

> <FORMULA>
C20H29NO4S2

> <MOLECULAR_WEIGHT>
411.58

> <EXACT_MASS>
411.153800766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32966121386687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{2-[(acetylsulfanyl)methyl]-3-(2-methylphenyl)propanamido}-4-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.540787626000001

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.523098324807357

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6224089812462452

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
112.7572

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{2-[(acetylsulfanyl)methyl]-3-(2-methylphenyl)propanamido}-4-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257551
     RDKit          3D
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl...
 56 56  0  0  0  0  0  0  0  0999 V2000
    4.1451    1.3757    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.1827    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -0.1546    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -0.5253    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.5753    1.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.8548   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.9445   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.6377   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -0.3061   -2.8872 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.3258   -2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.1538   -0.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -0.4952   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.4648   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -0.8550   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -2.3470   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.8729   -0.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -2.2026   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.3095   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -2.4984   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -0.5924    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    0.7963    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.2168    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    2.5084    2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    3.4326    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    3.0181    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    1.6961    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    1.3183    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.2600    3.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    2.3244    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    1.4477    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -0.6494    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    0.5072    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.0371   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.3278   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -2.8627   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -1.5235   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -2.5580   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    1.6267   -2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.0228   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    1.5473   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -1.9187    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.3799   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -2.9291   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -2.5501   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.5215   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.5009   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -0.2384   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -0.9400    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.2911    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.4726    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    2.8476    3.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    4.4592    2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    3.7445    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    1.9908    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.2955    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    1.5973   -0.9184 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  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       2.342 -13.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.350 -12.751   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.846 -11.295   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.854 -10.131   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.366 -10.422   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.350  -8.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.838  -8.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -0.179  -6.639   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.683  -5.184   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.358  -7.512   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.854  -6.057   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.342  -5.766   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.862  -4.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.358  -3.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.366  -2.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.862  -0.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.870   0.346   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.383   0.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.887  -1.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.879  -2.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.383  -4.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.375  -5.184   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       6.879  -6.639   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       8.391  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.399  -5.766   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.895  -8.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0257551
HETATM    1  C1  UNL     1       4.145   1.376   2.512  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.763   0.183   1.837  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.019  -0.155   0.712  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.710  -0.525   0.637  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.070  -0.575   1.738  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.043  -0.855  -0.632  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.725  -1.944  -1.330  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.127  -1.638  -1.729  1.00  0.00           C  
HETATM    9  S1  UNL     1       4.243  -0.306  -2.887  1.00  0.00           S  
HETATM   10  C7  UNL     1       3.839   1.326  -2.364  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.649  -1.154  -0.306  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.467  -0.495  -0.832  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.360   0.465  -1.679  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.840  -0.855  -0.452  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.996  -2.347  -0.697  1.00  0.00           C  
HETATM   16  S2  UNL     1      -3.650  -2.873  -0.263  1.00  0.00           S  
HETATM   17  C11 UNL     1      -4.896  -2.203  -1.331  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.613  -1.310  -2.485  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.060  -2.498  -1.097  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.205  -0.592   0.973  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.110   0.796   1.396  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.048   1.217   2.203  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.939   2.508   2.613  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.909   3.433   2.220  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.951   3.018   1.428  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.074   1.696   1.000  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.221   1.318   0.144  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.290   1.260   3.618  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.649   2.324   2.206  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.088   1.448   2.239  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.872  -0.649   2.565  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.780   0.507   1.466  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.001   0.037  -1.303  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.198  -2.328  -2.236  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.766  -2.863  -0.662  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.786  -1.523  -0.820  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.598  -2.558  -2.223  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.847   1.627  -2.810  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.627   2.023  -2.807  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.792   1.547  -1.299  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.503  -1.919   0.371  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.599  -0.380  -1.122  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.268  -2.929  -0.098  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.748  -2.550  -1.760  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.396  -1.521  -3.274  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.648  -1.501  -2.961  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.707  -0.238  -2.259  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.246  -0.940   1.125  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.598  -1.291   1.621  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.338   0.473   2.476  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.129   2.848   3.233  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.806   4.459   2.555  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.696   3.744   1.132  1.00  0.00           H  
HETATM   54  H27 UNL     1      -5.093   1.991   0.382  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.566   0.295   0.237  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.957   1.597  -0.918  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10
CONECT   10   38   39   40
CONECT   11   12   41
CONECT   12   13   13   14
CONECT   14   15   20   42
CONECT   15   16   43   44
CONECT   16   17
CONECT   17   18   19   19
CONECT   18   45   46   47
CONECT   20   21   48   49
CONECT   21   22   22   26
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   27
CONECT   27   54   55   56
END

HMDB0257551
     RDKit          3D
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl...
 56 56  0  0  0  0  0  0  0  0999 V2000
    4.1451    1.3757    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.1827    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187   -0.1546    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -0.5253    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.5753    1.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.8548   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.9445   -1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.6377   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -0.3061   -2.8872 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.3258   -2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.1538   -0.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -0.4952   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.4648   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -0.8550   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -2.3470   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.8729   -0.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -2.2026   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -1.3095   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -2.4984   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -0.5924    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    0.7963    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.2168    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    2.5084    2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    3.4326    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    3.0181    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    1.6961    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    1.3183    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.2600    3.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    2.3244    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    1.4477    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -0.6494    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    0.5072    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.0371   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.3278   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -2.8627   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -1.5235   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -2.5580   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    1.6267   -2.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.0228   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    1.5473   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -1.9187    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.3799   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -2.9291   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -2.5501   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -1.5215   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.5009   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -0.2384   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -0.9400    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.2911    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.4726    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    2.8476    3.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    4.4592    2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    3.7445    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    1.9908    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.2955    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    1.5973   -0.9184 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 21  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Acetylsulfanyl)-N-[1-ethoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]-2-[(2-methylphenyl)methyl]propanimidate	HMDB
3-(Acetylsulphanyl)-N-[1-ethoxy-4-(methylsulphanyl)-1-oxobutan-2-yl]-2-[(2-methylphenyl)methyl]propanimidate	HMDB
3-(Acetylsulphanyl)-N-[1-ethoxy-4-(methylsulphanyl)-1-oxobutan-2-yl]-2-[(2-methylphenyl)methyl]propanimidic acid	HMDB

Chemical Formula

C₂₀H₂₉NO₄S₂

Average Molecular Weight

411.58

Monoisotopic Molecular Weight

411.153800766

IUPAC Name

ethyl 2-{2-[(acetylsulfanyl)methyl]-3-(2-methylphenyl)propanamido}-4-(methylsulfanyl)butanoate

Traditional Name

ethyl 2-{2-[(acetylsulfanyl)methyl]-3-(2-methylphenyl)propanamido}-4-(methylsulfanyl)butanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)CC1=CC=CC=C1C

InChI Identifier

InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)

InChI Key

ZVQXPUMRSJGLSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Fatty acid ester
Toluene
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Carboxamide group
Carboxylic acid ester
Carbothioic s-ester
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Monocarboxylic acid or derivatives
Thiocarboxylic acid or derivatives
Thioether
Dialkylthioether
Sulfenyl compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen 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	3.37	ALOGPS
logP	3.54	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	112.76 m³·mol⁻¹	ChemAxon
Polarizability	45.33 Å³	ChemAxon
Number of Rings	1	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]+	197.918	30932474
DeepCCS	[M-H]-	194.877	30932474
DeepCCS	[M-2H]-	230.443	30932474
DeepCCS	[M+Na]+	206.733	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester	CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)CC1=CC=CC=C1C	3836.2	Standard polar	33892256
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester	CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)CC1=CC=CC=C1C	2754.8	Standard non polar	33892256
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester	CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)CC1=CC=CC=C1C	2992.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester,1TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CSC(C)=O)CC1=CC=CC=C1C)[Si](C)(C)C	2914.3	Semi standard non polar	33892256
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester,1TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CSC(C)=O)CC1=CC=CC=C1C)[Si](C)(C)C	2793.0	Standard non polar	33892256
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester,1TMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CSC(C)=O)CC1=CC=CC=C1C)[Si](C)(C)C	3816.2	Standard polar	33892256
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester,1TBDMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CSC(C)=O)CC1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	3161.3	Semi standard non polar	33892256
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester,1TBDMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CSC(C)=O)CC1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	2978.3	Standard non polar	33892256
N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester,1TBDMS,isomer #1	CCOC(=O)C(CCSC)N(C(=O)C(CSC(C)=O)CC1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	3845.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3229000000-08bf2e6e28a859159f64	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester 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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7998664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9822916

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-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester (HMDB0257551)

MOL for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

3D MOL for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

3D SDF for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

3D-SDF for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

PDB for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

3D PDB for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

SMILES for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

INCHI for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

Structure for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

3D Structure for HMDB0257551 (N-(2(S)-(Acetylthiomethyl)-3-(2-methylphenyl)-1-oxopropyl)-L-methionine ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra