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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:23:41 UTC

Update Date

2021-09-26 23:09:20 UTC

HMDB ID

HMDB0254912

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid

Description

(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-2-((r)-1-((s)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid 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

  Mrv1652309112116232D          

 34 36  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0254912
     RDKit          3D
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyph...
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.9378    0.5993    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984    0.3631    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -0.1934    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.4454    2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.3975    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.9971   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    1.8889    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    3.1729    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    3.5451   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.6576   -2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.3459   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    0.1718   -2.9784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.9712    0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -2.2995    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -2.7186    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.7493    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7222   -0.9968    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -1.4771    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0
 34 13  1  0
 28 21  1  0
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M  END

  Mrv1652309112116232D          

 34 36  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0254912

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(N1CCC(SCC(=O)C2=CC(OC)=CC=C2)C(C1)=CC(O)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C25H26ClNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)

> <INCHI_KEY>
FNCOEMFSIDGTAR-UHFFFAOYSA-N

> <FORMULA>
C25H26ClNO6S

> <MOLECULAR_WEIGHT>
503.99

> <EXACT_MASS>
503.1169364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.47557870765835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
2.753023308863225

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.388129293609925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.953898796081371

> <JCHEM_PKA_STRONGEST_BASIC>
4.877254390455171

> <JCHEM_POLAR_SURFACE_AREA>
93.14

> <JCHEM_REFRACTIVITY>
132.34739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254912
     RDKit          3D
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyph...
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.9378    0.5993    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984    0.3631    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -0.1934    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.4454    2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.3975    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.9971   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    1.8889    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    3.1729    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    3.5451   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.6576   -2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.3459   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    0.1718   -2.9784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.9712    0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -2.2995    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -2.7186    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.7493    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.1926    1.2702 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.9968    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -1.4771    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -2.5710    1.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -0.7176    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -1.1328    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271   -0.3619    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    0.8512    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.2710   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    2.4840   -0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    2.9910   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    0.4947    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -1.5877   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.9430   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -1.7948   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -2.1702   -3.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.2426   -3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.0042   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    0.0835    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    1.6950    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352    0.3012    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.9381   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    1.5991    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    3.8751    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    4.5695   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    2.9032   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -2.9948    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -2.2887    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -2.8703    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -3.6980    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -0.7543    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -0.7931   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.0168    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193   -2.0856    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -0.7112    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739    1.4302    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    2.2345   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.8635   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    3.3392   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    0.8167   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -2.4089   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.3544   -3.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.0070   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.7033   -1.6111 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 16 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 11  6  1  0
 34 13  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 30 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  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      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0     -13.337  -3.080   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -13.337  -7.700   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0     -13.337 -12.320   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16   24   31                                                  
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                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0254912
HETATM    1  C1  UNL     1      -6.938   0.599   1.931  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.998   0.363   0.897  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.738  -0.193   1.196  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.533  -0.445   2.380  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.836  -0.398   0.043  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.547   0.997  -0.462  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.183   1.889   0.554  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.890   3.173   0.190  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.959   3.545  -1.132  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.319   2.658  -2.124  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.622   1.346  -1.778  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -4.101   0.172  -2.978  1.00  0.00          CL  
HETATM   13  N1  UNL     1      -2.587  -0.971   0.359  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.617  -2.299   0.930  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.224  -2.719   1.341  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.174  -1.749   0.846  1.00  0.00           C  
HETATM   17  S1  UNL     1       1.488  -2.193   1.270  1.00  0.00           S  
HETATM   18  C13 UNL     1       2.722  -0.997   0.797  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.065  -1.477   1.202  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.159  -2.571   1.797  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.280  -0.718   0.929  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.524  -1.133   1.302  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.627  -0.362   1.005  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.488   0.851   0.321  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.231   1.271  -0.056  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.119   2.484  -0.737  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.869   2.991  -1.162  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.135   0.495   0.245  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.458  -1.588  -0.595  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.364  -1.943  -1.537  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.115  -1.795  -2.962  1.00  0.00           C  
HETATM   32  O5  UNL     1       0.967  -2.170  -3.821  1.00  0.00           O  
HETATM   33  O6  UNL     1      -1.048  -1.243  -3.499  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.790  -1.004  -0.890  1.00  0.00           C  
HETATM   35  H1  UNL     1      -7.900   0.083   1.724  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.135   1.695   1.934  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.535   0.301   2.939  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.391  -0.938  -0.741  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.128   1.599   1.589  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.607   3.875   0.962  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.722   4.569  -1.398  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.387   2.903  -3.167  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.059  -2.995   0.178  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.210  -2.289   1.862  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.170  -2.870   2.417  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.018  -3.698   0.858  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.412  -0.754   1.314  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.710  -0.793  -0.285  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.539   0.017   1.268  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.619  -2.086   1.839  1.00  0.00           H  
HETATM   51  H17 UNL     1       8.610  -0.711   1.312  1.00  0.00           H  
HETATM   52  H18 UNL     1       8.374   1.430   0.105  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.283   2.234  -1.707  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.061   3.863  -1.819  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.259   3.339  -0.304  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.134   0.817  -0.049  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.338  -2.409  -1.288  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.936  -0.354  -3.994  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.645   0.007  -1.269  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.265  -1.703  -1.611  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   38
CONECT    6    7    7   11
CONECT    7    8   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12
CONECT   13   14   34
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   29   47
CONECT   17   18
CONECT   18   19   48   49
CONECT   19   20   20   21
CONECT   21   22   22   28
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   52
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   53   54   55
CONECT   28   56
CONECT   29   30   30   34
CONECT   30   31   57
CONECT   31   32   32   33
CONECT   33   58
CONECT   34   59   60
END

HMDB0254912
     RDKit          3D
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyph...
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.9378    0.5993    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984    0.3631    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -0.1934    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5326   -0.4454    2.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.3975    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.9971   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    1.8889    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    3.1729    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    3.5451   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    2.6576   -2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223    1.3459   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    0.1718   -2.9784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.9712    0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -2.2995    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -2.7186    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.7493    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.1926    1.2702 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.9968    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -1.4771    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -2.5710    1.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -0.7176    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -1.1328    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271   -0.3619    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    0.8512    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.2710   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    2.4840   -0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    2.9910   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    0.4947    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -1.5877   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.9430   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -1.7948   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -2.1702   -3.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.2426   -3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.0042   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999    0.0835    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    1.6950    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352    0.3012    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.9381   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    1.5991    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    3.8751    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    4.5695   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    2.9032   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -2.9948    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -2.2887    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -2.8703    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -3.6980    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -0.7543    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -0.7931   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.0168    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193   -2.0856    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -0.7112    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739    1.4302    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    2.2345   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.8635   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    3.3392   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    0.8167   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -2.4089   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.3544   -3.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.0070   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.7033   -1.6111 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 16 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 11  6  1  0
 34 13  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 30 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetate	Generator

Chemical Formula

C₂₅H₂₆ClNO₆S

Average Molecular Weight

503.99

Monoisotopic Molecular Weight

503.1169364

IUPAC Name

2-{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

Traditional Name

{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(N1CCC(SCC(=O)C2=CC(OC)=CC=C2)C(C1)=CC(O)=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C25H26ClNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)

InChI Key

FNCOEMFSIDGTAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alkyl-phenylketone
Alpha-amino acid ester
Phenylketone
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Benzoyl
Anisole
Aralkylamine
Thia fatty acid
Halobenzene
Chlorobenzene
Alkyl aryl ether
Fatty acyl
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Methyl ester
Amino acid
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
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	3.99	ALOGPS
logP	2.75	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	4.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.35 m³·mol⁻¹	ChemAxon
Polarizability	52.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	208.67	30932474
DeepCCS	[M-H]-	206.312	30932474
DeepCCS	[M-2H]-	239.197	30932474
DeepCCS	[M+Na]+	215.239	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid	COC(=O)C(N1CCC(SCC(=O)C2=CC(OC)=CC=C2)C(C1)=CC(O)=O)C1=CC=CC=C1Cl	5399.1	Standard polar	33892256
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid	COC(=O)C(N1CCC(SCC(=O)C2=CC(OC)=CC=C2)C(C1)=CC(O)=O)C1=CC=CC=C1Cl	3693.3	Standard non polar	33892256
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid	COC(=O)C(N1CCC(SCC(=O)C2=CC(OC)=CC=C2)C(C1)=CC(O)=O)C1=CC=CC=C1Cl	3884.6	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 - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid 10V, Positive-QTOF	splash10-0udi-0205490000-8364c883efb203b0e56c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid 20V, Positive-QTOF	splash10-0fe0-1409230000-15c4acb00cbd811b595f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid 40V, Positive-QTOF	splash10-052r-0912100000-7a20da082e8a346407ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid 10V, Negative-QTOF	splash10-0udl-0006950000-35f6b8d9a28df803f8b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid 20V, Negative-QTOF	splash10-01po-4193610000-123ffecb5f46f9592d8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid 40V, Negative-QTOF	splash10-0fur-8904830000-adc32a4205fa65acc3fe	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

57580165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75304408

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 (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid (HMDB0254912)

MOL for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D MOL for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D SDF for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D-SDF for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

PDB for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D PDB for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

SMILES for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

INCHI for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

Structure for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D Structure for HMDB0254912 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra