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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:06:41 UTC

Update Date

2021-09-26 23:18:17 UTC

HMDB ID

HMDB0260257

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-

Description

3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-, also known as 4-(2H-1,3-benzodioxol-5-yl)-1-{[(2,6-diethylphenyl)-C-hydroxycarbonimidoyl]methyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylate, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2r,3r,4s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)- 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


  Mrv1652309122102072D          

 41 45  0  0  0  0            999 V2000
    3.2296   -4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -3.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    1.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    3.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    4.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4730   -0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0260257
     RDKit          3D
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphen...
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.4990   -5.9093   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -4.8348   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -3.7105   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -2.6533   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -1.7979   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -1.7777   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786   -0.8674   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    0.0625   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    1.0586   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    2.0905   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    3.0886   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1149    2.6734   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2928   -0.2757   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7115   -1.5971   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6386    0.5447    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    0.6636    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7597   -3.7012   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6938    3.8429    4.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5234    8.1450    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3384   -3.0626   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -4.6160   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -4.8712   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4921   -0.8292   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 14 24  1  0
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  8 40  1  0
 40 41  2  0
 41  5  1  0
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 20 15  1  0
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  1 42  1  0
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  1 44  1  0
  2 45  1  0
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  6 49  1  0
  7 50  1  0
  9 51  1  0
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 33 67  1  0
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 34 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
M  END


  Mrv1652309122102072D          

 41 45  0  0  0  0            999 V2000
    3.2296   -4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -3.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0969    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    3.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    4.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260257

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=CC=C(C=C1)C1C(C(CN1CC(=O)NC1=C(CC)C=CC=C1CC)C1=CC2=C(OCO2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)

> <INCHI_KEY>
LQEHCKYYIXQEBM-UHFFFAOYSA-N

> <FORMULA>
C33H38N2O6

> <MOLECULAR_WEIGHT>
558.675

> <EXACT_MASS>
558.272986952

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.87014172601179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)-1-{[(2,6-diethylphenyl)carbamoyl]methyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
3.706846205527064

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.650463367327777

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.797164581287367

> <JCHEM_PKA_STRONGEST_BASIC>
7.774372562327208

> <JCHEM_POLAR_SURFACE_AREA>
97.33

> <JCHEM_REFRACTIVITY>
157.6134

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)-1-{[(2,6-diethylphenyl)carbamoyl]methyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260257
     RDKit          3D
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphen...
 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.029  -8.507   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.934  -7.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.465  -7.422   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.371  -6.176   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.744  -4.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.213  -4.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.586  -3.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.491  -1.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.023  -2.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.649  -3.524   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.359  -0.229   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.635   0.785   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.167   0.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.793   2.353   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.325   2.514   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       8.888   3.598   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.514   5.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.609   6.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.235   7.658   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.767   7.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.672   6.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.046   5.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.951   3.920   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.483   4.081   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.077   6.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.172   7.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.214  -1.259   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.534  -2.766   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.750  -0.783   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   21   29                                                       
CONECT   29   28                                                            
CONECT   30   13   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   32                                                       
CONECT   39   12   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0260257
HETATM    1  C1  UNL     1       5.499  -5.909  -0.591  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.780  -4.835  -1.400  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.764  -3.710  -1.576  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.250  -2.653  -2.279  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.244  -1.798  -1.970  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.506  -1.778  -0.818  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.479  -0.867  -0.571  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.184   0.062  -1.526  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.112   1.059  -1.343  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.489   2.090  -0.279  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.448   3.089  -0.759  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.873   3.045  -1.923  1.00  0.00           O  
HETATM   13  O3  UNL     1       2.858   4.073   0.130  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.115   2.673  -0.022  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.072   3.563   1.141  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.462   3.204   2.389  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.385   4.118   3.440  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.084   5.401   3.246  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.483   5.773   1.973  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.399   4.858   0.959  1.00  0.00           C  
HETATM   21  O4  UNL     1      -0.924   7.104   1.983  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.437   7.671   3.203  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.288   6.529   4.037  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.665   1.381   0.154  1.00  0.00           C  
HETATM   25  N1  UNL     1      -0.109   0.501  -0.866  1.00  0.00           N  
HETATM   26  C20 UNL     1      -1.060   0.446  -1.953  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.293  -0.276  -1.627  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.246  -0.386  -2.471  1.00  0.00           O  
HETATM   29  N2  UNL     1      -2.494  -0.891  -0.364  1.00  0.00           N  
HETATM   30  C22 UNL     1      -3.712  -1.597  -0.056  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.734  -0.893   0.537  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.639   0.545   0.885  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.798   0.664   2.136  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.910  -1.588   0.823  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.054  -2.925   0.528  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.030  -3.633  -0.066  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.857  -2.933  -0.349  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.760  -3.701  -0.992  1.00  0.00           C  
HETATM   39  C31 UNL     1      -1.688  -4.008   0.031  1.00  0.00           C  
HETATM   40  C32 UNL     1       2.911   0.065  -2.694  1.00  0.00           C  
HETATM   41  C33 UNL     1       3.928  -0.843  -2.929  1.00  0.00           C  
HETATM   42  H1  UNL     1       6.343  -5.485  -0.016  1.00  0.00           H  
HETATM   43  H2  UNL     1       4.788  -6.359   0.114  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.922  -6.636  -1.307  1.00  0.00           H  
HETATM   45  H4  UNL     1       3.855  -4.522  -0.933  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.546  -5.232  -2.432  1.00  0.00           H  
HETATM   47  H6  UNL     1       6.675  -4.130  -2.083  1.00  0.00           H  
HETATM   48  H7  UNL     1       6.127  -3.337  -0.568  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.744  -2.491  -0.037  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.912  -0.871   0.342  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.917   1.636  -2.269  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.863   1.543   0.628  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.642   3.966   0.769  1.00  0.00           H  
HETATM   54  H13 UNL     1      -0.232   3.152  -0.934  1.00  0.00           H  
HETATM   55  H14 UNL     1       0.836   2.198   2.568  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.694   3.843   4.439  1.00  0.00           H  
HETATM   57  H16 UNL     1      -0.721   5.183  -0.028  1.00  0.00           H  
HETATM   58  H17 UNL     1       0.523   8.145   2.951  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.202   8.373   3.566  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.754   1.548   0.041  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.418   0.991   1.163  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.360   1.516  -2.160  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.580   0.093  -2.895  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.725  -0.819   0.335  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.182   1.153   0.066  1.00  0.00           H  
HETATM   66  H25 UNL     1      -5.650   0.930   1.126  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.988  -0.065   2.214  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.364   1.685   2.256  1.00  0.00           H  
HETATM   69  H28 UNL     1      -4.491   0.445   2.993  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.708  -1.016   1.292  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.967  -3.459   0.752  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.128  -4.689  -0.306  1.00  0.00           H  
HETATM   73  H32 UNL     1      -2.338  -3.063  -1.806  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.131  -4.616  -1.503  1.00  0.00           H  
HETATM   75  H34 UNL     1      -1.088  -4.871  -0.363  1.00  0.00           H  
HETATM   76  H35 UNL     1      -2.185  -4.275   0.994  1.00  0.00           H  
HETATM   77  H36 UNL     1      -1.055  -3.110   0.173  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.695   0.789  -3.462  1.00  0.00           H  
HETATM   79  H38 UNL     1       4.492  -0.829  -3.854  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5
CONECT    5    6    6   41
CONECT    6    7   49
CONECT    7    8    8   50
CONECT    8    9   40
CONECT    9   10   25   51
CONECT   10   11   14   52
CONECT   11   12   12   13
CONECT   13   53
CONECT   14   15   24   54
CONECT   15   16   16   20
CONECT   16   17   55
CONECT   17   18   18   56
CONECT   18   19   23
CONECT   19   20   20   21
CONECT   20   57
CONECT   21   22
CONECT   22   23   58   59
CONECT   24   25   60   61
CONECT   25   26
CONECT   26   27   62   63
CONECT   27   28   28   29
CONECT   29   30   64
CONECT   30   31   31   37
CONECT   31   32   34
CONECT   32   33   65   66
CONECT   33   67   68   69
CONECT   34   35   35   70
CONECT   35   36   71
CONECT   36   37   37   72
CONECT   37   38
CONECT   38   39   73   74
CONECT   39   75   76   77
CONECT   40   41   41   78
CONECT   41   79
END

HMDB0260257
     RDKit          3D
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphen...
 79 83  0  0  0  0  0  0  0  0999 V2000
    5.4990   -5.9093   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -4.8348   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -3.7105   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -2.6533   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -1.7979   -1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -1.7777   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786   -0.8674   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    0.0625   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    1.0586   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    2.0905   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    3.0886   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    3.0445   -1.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    4.0735    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    2.6734   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    3.5625    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    3.2038    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    4.1176    3.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    5.4005    3.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    5.7729    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    4.8576    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    7.1045    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    7.6712    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    6.5290    4.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.3811    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.5005   -0.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.4465   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -0.2757   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.3863   -2.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.8908   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.5971   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -0.8933    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    0.5447    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985    0.6636    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -1.5875    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543   -2.9254    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -3.6328   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -2.9332   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -3.7012   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -4.0083    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    0.0654   -2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -0.8430   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -5.4850   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885   -6.3594    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223   -6.6360   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -4.5223   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -5.2324   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -4.1297   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -3.3374   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4910   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.8706    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.6356   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.5430    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.9662    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    3.1518   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    2.1976    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    3.8429    4.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    5.1826   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    8.1450    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    8.3727    3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.5482    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    0.9907    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    1.5160   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    0.0927   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.8188    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821    1.1526    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.9300    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -0.0646    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    1.6849    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    0.4454    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080   -1.0160    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9675   -3.4592    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281   -4.6887   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -3.0626   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -4.6160   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -4.8712   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -4.2750    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -3.1096    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.7888   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -0.8292   -3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
  8 40  1  0
 40 41  2  0
 41  5  1  0
 25  9  1  0
 37 30  1  0
 20 15  1  0
 23 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  6 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 17 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 29 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2H-1,3-Benzodioxol-5-yl)-1-{[(2,6-diethylphenyl)-C-hydroxycarbonimidoyl]methyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylate	HMDB

Chemical Formula

C₃₃H₃₈N₂O₆

Average Molecular Weight

558.675

Monoisotopic Molecular Weight

558.272986952

IUPAC Name

4-(2H-1,3-benzodioxol-5-yl)-1-{[(2,6-diethylphenyl)carbamoyl]methyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

Traditional Name

4-(2H-1,3-benzodioxol-5-yl)-1-{[(2,6-diethylphenyl)carbamoyl]methyl}-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCOC1=CC=C(C=C1)C1C(C(CN1CC(=O)NC1=C(CC)C=CC=C1CC)C1=CC2=C(OCO2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)

InChI Key

LQEHCKYYIXQEBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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 amides

Alternative Parents

Substituents

Alpha-amino acid amide
2-phenylpyrrolidine
Benzodioxole
Anilide
Phenoxy compound
Phenol ether
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
N-arylamide
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrole
Pyrrolidine
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.94	ALOGPS
logP	3.71	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	7.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.33 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.61 m³·mol⁻¹	ChemAxon
Polarizability	61.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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
AllCCS	[M+H]+	233.828	32859911
AllCCS	[M+H-H2O]+	232.287	32859911
AllCCS	[M+Na]+	235.625	32859911
AllCCS	[M+NH4]+	235.228	32859911
AllCCS	[M-H]-	226.375	32859911
AllCCS	[M+Na-2H]-	228.365	32859911
AllCCS	[M+HCOO]-	230.697	32859911
DeepCCS	[M+H]+	218.674	30932474
DeepCCS	[M-H]-	216.278	30932474
DeepCCS	[M-2H]-	249.161	30932474
DeepCCS	[M+Na]+	224.586	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.99 minutes	32390414
Predicted by Siyang on May 30, 2022	16.0694 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2711.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	246.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	712.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	762.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	164.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1364.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	660.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1783.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	454.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	192.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	145.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-	CCCOC1=CC=C(C=C1)C1C(C(CN1CC(=O)NC1=C(CC)C=CC=C1CC)C1=CC2=C(OCO2)C=C1)C(O)=O	5224.0	Standard polar	33892256
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-	CCCOC1=CC=C(C=C1)C1C(C(CN1CC(=O)NC1=C(CC)C=CC=C1CC)C1=CC2=C(OCO2)C=C1)C(O)=O	4326.3	Standard non polar	33892256
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-	CCCOC1=CC=C(C=C1)C1C(C(CN1CC(=O)NC1=C(CC)C=CC=C1CC)C1=CC2=C(OCO2)C=C1)C(O)=O	4540.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-,2TMS,isomer #1	CCCOC1=CC=C(C2C(C(=O)O[Si](C)(C)C)C(C3=CC=C4OCOC4=C3)CN2CC(=O)N(C2=C(CC)C=CC=C2CC)[Si](C)(C)C)C=C1	4330.3	Semi standard non polar	33892256
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-,2TMS,isomer #1	CCCOC1=CC=C(C2C(C(=O)O[Si](C)(C)C)C(C3=CC=C4OCOC4=C3)CN2CC(=O)N(C2=C(CC)C=CC=C2CC)[Si](C)(C)C)C=C1	4047.4	Standard non polar	33892256
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-,2TMS,isomer #1	CCCOC1=CC=C(C2C(C(=O)O[Si](C)(C)C)C(C3=CC=C4OCOC4=C3)CN2CC(=O)N(C2=C(CC)C=CC=C2CC)[Si](C)(C)C)C=C1	5481.9	Standard polar	33892256
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-,2TBDMS,isomer #1	CCCOC1=CC=C(C2C(C(=O)O[Si](C)(C)C(C)(C)C)C(C3=CC=C4OCOC4=C3)CN2CC(=O)N(C2=C(CC)C=CC=C2CC)[Si](C)(C)C(C)(C)C)C=C1	4717.4	Semi standard non polar	33892256
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-,2TBDMS,isomer #1	CCCOC1=CC=C(C2C(C(=O)O[Si](C)(C)C(C)(C)C)C(C3=CC=C4OCOC4=C3)CN2CC(=O)N(C2=C(CC)C=CC=C2CC)[Si](C)(C)C(C)(C)C)C=C1	4413.2	Standard non polar	33892256
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-,2TBDMS,isomer #1	CCCOC1=CC=C(C2C(C(=O)O[Si](C)(C)C(C)(C)C)C(C3=CC=C4OCOC4=C3)CN2CC(=O)N(C2=C(CC)C=CC=C2CC)[Si](C)(C)C(C)(C)C)C=C1	5535.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

13689459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23294714

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 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)- (HMDB0260257)

MOL for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

3D MOL for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

3D SDF for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

3D-SDF for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

PDB for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

3D PDB for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

SMILES for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

INCHI for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

Structure for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

3D Structure for HMDB0260257 (3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra