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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:17:27 UTC

Update Date

2021-09-26 23:09:08 UTC

HMDB ID

HMDB0254834

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Moguisteine

Description

Moguisteine belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on Moguisteine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Moguisteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Moguisteine 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

HMDB0254834
     RDKit          3D
Moguisteine
 44 45  0  0  0  0  0  0  0  0999 V2000
    7.1395    0.0616   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -0.9200   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -0.3965    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1761    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.2351   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.7092    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    1.2926    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    2.5300    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.4340    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -0.9997    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.5941   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1515   -2.0586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.8910   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.3067    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.6859   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.1577    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.7065    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.1825    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383   -0.8389    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    0.0132    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.5052   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    1.3691   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667    1.7483   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -0.3595   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    1.0278   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.3033   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470   -1.3121    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.8103   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.0997    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    1.5178    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.3474    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.3758    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -2.3102   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.9864   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.9379   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.8101    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.5273    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -1.0061    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -1.8563    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -1.2296    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    0.3016   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6417    0.8663   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8064    2.1093   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    2.5861   -2.5579 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 13  9  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

  Mrv1652309112116172D          

 23 24  0  0  0  0            999 V2000
   -4.2664   -4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -4.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -5.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -5.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -4.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -3.8138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -5.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -5.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -3.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -5.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -6.5507    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254834

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC(=O)N1CCSC1COC1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3

> <INCHI_KEY>
WSYVIAQNTFPTBI-UHFFFAOYSA-N

> <FORMULA>
C16H21NO5S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.114043954

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74650115506992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-3-oxopropanoate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.857056006333334

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.493270455879195

> <JCHEM_PKA_STRONGEST_BASIC>
-4.554073690997505

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
87.27200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-[2-(2-methoxyphenoxymethyl)-1,3-thiazolidin-3-yl]-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254834
     RDKit          3D
Moguisteine
 44 45  0  0  0  0  0  0  0  0999 V2000
    7.1395    0.0616   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -0.9200   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -0.3965    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1761    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.2351   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.7092    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    1.2926    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    2.5300    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.4340    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -0.9997    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.5941   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1515   -2.0586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.8910   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.3067    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.6859   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.1577    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.7065    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.1825    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383   -0.8389    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    0.0132    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.5052   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    1.3691   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667    1.7483   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -0.3595   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    1.0278   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.3033   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470   -1.3121    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.8103   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.0997    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    1.5178    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.3474    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.3758    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -2.3102   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.9864   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.9379   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.8101    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.5273    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -1.0061    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -1.8563    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -1.2296    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    0.3016   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6417    0.8663   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8064    2.1093   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    2.5861   -2.5579 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 13  9  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  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      -7.964  -7.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.630  -8.407   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.297  -7.637   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.963  -8.407   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.963  -9.947   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.629  -7.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.296  -8.407   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.296  -9.947   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.038  -7.637   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.199  -6.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.705  -5.785   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       2.475  -7.119   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       1.445  -8.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.765  -9.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.230 -10.246   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.374  -9.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.054  -7.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198  -6.679   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.663  -7.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.983  -8.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.839  -9.691   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.159 -11.198   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.015 -12.228   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
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   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0254834
HETATM    1  C1  UNL     1       7.140   0.062  -1.220  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.581  -0.920  -0.246  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.625  -0.396   0.648  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.446   0.176   0.221  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.223   0.235  -1.007  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.460   0.709   1.172  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.250   1.293   0.509  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.138   2.530   0.323  1.00  0.00           O  
HETATM    9  N1  UNL     1       1.210   0.434   0.081  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.181  -1.000   0.179  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.840  -1.594  -1.167  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.127  -0.151  -2.059  1.00  0.00           S  
HETATM   13  C8  UNL     1      -0.031   0.891  -0.534  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.234   0.307   0.168  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.463   0.686  -0.349  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.598   0.158   0.266  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.530  -0.707   1.343  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.696  -1.182   1.890  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.938  -0.839   1.415  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.009   0.013   0.354  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.860   0.505  -0.214  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.921   1.369  -1.291  1.00  0.00           O  
HETATM   23  C16 UNL     1      -6.167   1.748  -1.809  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.121  -0.359  -2.259  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.623   1.028  -1.282  1.00  0.00           H  
HETATM   26  H3  UNL     1       8.220   0.303  -1.013  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.447  -1.312   0.349  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.173  -1.810  -0.799  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.115  -0.100   1.833  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.870   1.518   1.817  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.232  -1.347   0.402  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.577  -1.376   1.014  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.017  -2.310  -1.003  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.705  -1.986  -1.692  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.075   1.938  -0.764  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.137  -0.810   0.084  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.101   0.527   1.253  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.597  -1.006   1.749  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.630  -1.856   2.729  1.00  0.00           H  
HETATM   40  H17 UNL     1      -6.845  -1.230   1.866  1.00  0.00           H  
HETATM   41  H18 UNL     1      -6.984   0.302  -0.041  1.00  0.00           H  
HETATM   42  H19 UNL     1      -6.642   0.866  -2.252  1.00  0.00           H  
HETATM   43  H20 UNL     1      -6.806   2.109  -0.970  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.056   2.586  -2.558  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   29   30
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13
CONECT   13   14   35
CONECT   14   15   36   37
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22
CONECT   22   23
CONECT   23   42   43   44
END

HMDB0254834
     RDKit          3D
Moguisteine
 44 45  0  0  0  0  0  0  0  0999 V2000
    7.1395    0.0616   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -0.9200   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -0.3965    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.1761    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    0.2351   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.7092    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    1.2926    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    2.5300    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.4340    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -0.9997    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -1.5941   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.1515   -2.0586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.8910   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.3067    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.6859   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.1577    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.7065    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.1825    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9383   -0.8389    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    0.0132    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    0.5052   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    1.3691   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667    1.7483   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -0.3595   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    1.0278   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.3033   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470   -1.3121    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.8103   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.0997    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    1.5178    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -1.3474    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.3758    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -2.3102   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.9864   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.9379   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.8101    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.5273    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -1.0061    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -1.8563    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -1.2296    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    0.3016   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6417    0.8663   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8064    2.1093   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    2.5861   -2.5579 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 13  9  1  0
 21 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-3-oxopropanoic acid	HMDB
2-(2-Methoxyphenoxy)methyl-3-ethoxycarbonylacetyl-1,3-thiazolidine	HMDB
Ethyl 2-((2-methoxyphenoxy)methyl)-beta-oxothiazolidine-3-propanoate	HMDB

Chemical Formula

C₁₆H₂₁NO₅S

Average Molecular Weight

339.41

Monoisotopic Molecular Weight

339.114043954

IUPAC Name

ethyl 3-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-3-oxopropanoate

Traditional Name

ethyl 3-[2-(2-methoxyphenoxymethyl)-1,3-thiazolidin-3-yl]-3-oxopropanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(=O)N1CCSC1COC1=CC=CC=C1OC

InChI Identifier

InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3

InChI Key

WSYVIAQNTFPTBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
1,3-dicarbonyl compound
Tertiary carboxylic acid amide
Thiazolidine
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Dialkylthioether
Azacycle
Hemithioaminal
Thioether
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
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)

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	2.11	ALOGPS
logP	1.86	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.27 m³·mol⁻¹	ChemAxon
Polarizability	34.75 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]+	172.868	30932474
DeepCCS	[M-H]-	170.51	30932474
DeepCCS	[M-2H]-	203.396	30932474
DeepCCS	[M+Na]+	178.961	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moguisteine	CCOC(=O)CC(=O)N1CCSC1COC1=CC=CC=C1OC	3806.8	Standard polar	33892256
Moguisteine	CCOC(=O)CC(=O)N1CCSC1COC1=CC=CC=C1OC	2553.4	Standard non polar	33892256
Moguisteine	CCOC(=O)CC(=O)N1CCSC1COC1=CC=CC=C1OC	2613.4	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 - Moguisteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-11di-9340000000-7522407226daf7a952e8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moguisteine 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 - Moguisteine 10V, Positive-QTOF	splash10-0006-2189000000-7bce11fe0c7fd6f8219d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moguisteine 20V, Positive-QTOF	splash10-0zic-1961000000-32fc4c883c529e8ff99c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moguisteine 40V, Positive-QTOF	splash10-0udl-4900000000-521cfc3151afd51553ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moguisteine 10V, Negative-QTOF	splash10-000i-2249000000-b42476776e529a4b71bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moguisteine 20V, Negative-QTOF	splash10-0pi0-0900000000-1d9eff0097c74001ba0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moguisteine 40V, Negative-QTOF	splash10-0ab9-4900000000-e59608aabdec97c669f0	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

59340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moguisteine

METLIN ID

Not Available

PubChem Compound

65935

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 Moguisteine (HMDB0254834)

MOL for HMDB0254834 (Moguisteine)

3D MOL for HMDB0254834 (Moguisteine)

3D SDF for HMDB0254834 (Moguisteine)

3D-SDF for HMDB0254834 (Moguisteine)

PDB for HMDB0254834 (Moguisteine)

3D PDB for HMDB0254834 (Moguisteine)

SMILES for HMDB0254834 (Moguisteine)

INCHI for HMDB0254834 (Moguisteine)

Structure for HMDB0254834 (Moguisteine)

3D Structure for HMDB0254834 (Moguisteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra