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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:09:39 UTC

Update Date

2021-09-26 23:14:39 UTC

HMDB ID

HMDB0257995

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

Description

(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3as,6as)-1-[(2r)-2-carboxy-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[b]pyrrole-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic 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

  Mrv1652309112121092D          

 32 34  0  0  0  0            999 V2000
   -1.8237   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -3.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -2.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -4.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3563   -2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2168   -3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5008   -3.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0257995
     RDKit          3D
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]ami...
 62 64  0  0  0  0  0  0  0  0999 V2000
    2.8832    5.0580    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    4.1153   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    2.7749    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    2.3096    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    3.2334   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.9012    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.1538    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.3152    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.0060    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -2.4982   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1678   -2.8040    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -2.1694    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.2679   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.5828   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.8258   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    2.0181   -2.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    2.8357   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.5302   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.4026   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.6036   -0.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.6991   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -3.0116   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -3.2658   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -4.0056   -2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.7314   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9230   -0.2854   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6431    3.3439    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 62  1  0
M  END

  Mrv1652309112121092D          

 32 34  0  0  0  0            999 V2000
   -1.8237   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -3.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0342   -2.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4426   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3883   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0257995

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CCC1=CC=CC=C1)NC(C(O)=O)C(=O)N1C2CCCC2CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O7/c1-2-32-23(31)16(12-11-14-7-4-3-5-8-14)24-19(22(29)30)20(26)25-17-10-6-9-15(17)13-18(25)21(27)28/h3-5,7-8,15-19,24H,2,6,9-13H2,1H3,(H,27,28)(H,29,30)

> <INCHI_KEY>
DLLRWMXFTBEUQP-UHFFFAOYSA-N

> <FORMULA>
C23H30N2O7

> <MOLECULAR_WEIGHT>
446.5

> <EXACT_MASS>
446.205301314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14647713093632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.6655844400282875

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4306560397327774

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5696562442228164

> <JCHEM_PKA_STRONGEST_BASIC>
4.439903861679534

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
112.67299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257995
     RDKit          3D
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]ami...
 62 64  0  0  0  0  0  0  0  0999 V2000
    2.8832    5.0580    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    4.1153   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    2.7749    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    2.3096    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    3.2334   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.9012    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.1538    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.3152    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.0060    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -2.4982   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -3.1391   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -3.2947   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -2.8040    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -2.1694    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.2679   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.5828   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.8258   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    2.0181   -2.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    2.8357   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.5302   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.4026   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.6036   -0.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.6991   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -3.0116   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -3.2658   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -4.0056   -2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.7314   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -0.2748   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    0.1283    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    0.4580    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.5243    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    0.3213   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    4.5666    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    5.8377    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    5.6033    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    4.2407    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    4.4365   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.7600    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.3609   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.6250    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.7357   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -1.5413    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -2.3857   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -3.5306   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -3.7951   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -2.9224    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965   -1.7979    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.2854   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.6953    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    3.3439    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -1.4094   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -4.5094   -2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -2.3617   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -2.0903    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.0517   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152    1.0844    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -0.6001    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.3369    2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    1.4046    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.5192    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.2537    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    1.2686   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14  9  1  0
 32 22  1  0
 32 28  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  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      -3.404  -5.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.737  -5.986   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.737  -4.446   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.071  -3.676   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.597  -3.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.597  -2.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.737  -1.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.737   0.174   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.071   0.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.071   2.484   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.737   3.254   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.597   2.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.597   0.944   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.931  -4.446   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.931  -5.986   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.264  -6.756   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.264  -8.296   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.598  -5.986   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.759  -4.454   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.989  -3.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.019  -1.976   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.426  -2.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.265  -4.134   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.035  -5.468   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.005  -6.612   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.325  -8.119   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.180  -9.149   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.790  -8.595   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.597  -6.756   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.597  -8.296   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.935  -6.917   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    6   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   16   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0257995
HETATM    1  C1  UNL     1       2.883   5.058   0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.513   4.115  -0.054  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.243   2.775   0.193  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.889   2.310   0.186  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.080   3.233  -0.057  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.605   0.901   0.445  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.948   0.154   0.208  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.784  -1.315   0.446  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.073  -2.006   0.220  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.442  -2.498  -1.016  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.674  -3.139  -1.156  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.535  -3.295  -0.094  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.168  -2.804   1.140  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.946  -2.169   1.276  1.00  0.00           C  
HETATM   15  N1  UNL     1       0.623   0.268  -0.255  1.00  0.00           N  
HETATM   16  C13 UNL     1      -0.757   0.583  -0.248  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.073   1.826  -0.945  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.545   2.018  -2.100  1.00  0.00           O  
HETATM   19  O4  UNL     1      -1.888   2.836  -0.487  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.531  -0.530  -0.909  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.820  -1.403  -1.528  1.00  0.00           O  
HETATM   22  N2  UNL     1      -2.937  -0.604  -0.841  1.00  0.00           N  
HETATM   23  C16 UNL     1      -3.684  -1.699  -1.428  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.039  -3.012  -1.382  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.110  -3.266  -0.603  1.00  0.00           O  
HETATM   26  O7  UNL     1      -3.482  -4.006  -2.239  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.937  -1.731  -0.522  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.268  -0.275  -0.456  1.00  0.00           C  
HETATM   29  C20 UNL     1      -6.086   0.128   0.718  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.126   0.458   1.811  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.740   0.524   1.207  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.880   0.321  -0.259  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.113   4.567   1.568  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.331   5.838   0.355  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.632   5.603   1.535  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.631   4.241   0.050  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.290   4.436  -1.089  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.381   0.760   1.570  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.218   0.361  -0.844  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.704   0.625   0.855  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.069  -1.736  -0.278  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.401  -1.541   1.454  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.782  -2.386  -1.862  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.973  -3.531  -2.121  1.00  0.00           H  
HETATM   45  H13 UNL     1       7.494  -3.795  -0.209  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.835  -2.922   1.973  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.697  -1.798   2.267  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.923  -0.285  -1.108  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.093   0.695   0.805  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.643   3.344   0.349  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.060  -1.409  -2.432  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.800  -4.509  -2.825  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.714  -2.362  -0.958  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.636  -2.090   0.501  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.675   0.052  -1.429  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.615   1.084   0.441  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.865  -0.600   1.014  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.187  -0.337   2.577  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.403   1.405   2.319  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.314   1.519   1.425  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.102  -0.254   1.693  1.00  0.00           H  
HETATM   62  H30 UNL     1      -3.872   1.269  -0.871  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   10   14
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   47
CONECT   15   16   48
CONECT   16   17   20   49
CONECT   17   18   18   19
CONECT   19   50
CONECT   20   21   21   22
CONECT   22   23   32
CONECT   23   24   27   51
CONECT   24   25   25   26
CONECT   26   52
CONECT   27   28   53   54
CONECT   28   29   32   55
CONECT   29   30   56   57
CONECT   30   31   58   59
CONECT   31   32   60   61
CONECT   32   62
END

HMDB0257995
     RDKit          3D
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]ami...
 62 64  0  0  0  0  0  0  0  0999 V2000
    2.8832    5.0580    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    4.1153   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    2.7749    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    2.3096    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    3.2334   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.9012    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.1538    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.3152    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -2.0060    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -2.4982   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -3.1391   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -3.2947   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -2.8040    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -2.1694    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.2679   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.5828   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.8258   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    2.0181   -2.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    2.8357   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.5302   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.4026   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -0.6036   -0.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.6991   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -3.0116   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -3.2658   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -4.0056   -2.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.7314   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -0.2748   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    0.1283    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    0.4580    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.5243    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    0.3213   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    4.5666    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    5.8377    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    5.6033    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    4.2407    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    4.4365   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.7600    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.3609   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.6250    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.7357   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -1.5413    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -2.3857   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -3.5306   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -3.7951   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -2.9224    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965   -1.7979    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.2854   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.6953    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    3.3439    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -1.4094   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -4.5094   -2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -2.3617   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -2.0903    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.0517   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152    1.0844    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -0.6001    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.3369    2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030    1.4046    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.5192    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.2537    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    1.2686   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14  9  1  0
 32 22  1  0
 32 28  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3As,6as)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate	Generator
1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-octahydrocyclopenta[b]pyrrole-2-carboxylate	HMDB

Chemical Formula

C₂₃H₃₀N₂O₇

Average Molecular Weight

446.5

Monoisotopic Molecular Weight

446.205301314

IUPAC Name

1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

Traditional Name

1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC(C(O)=O)C(=O)N1C2CCCC2CC1C(O)=O

InChI Identifier

InChI=1S/C23H30N2O7/c1-2-32-23(31)16(12-11-14-7-4-3-5-8-14)24-19(22(29)30)20(26)25-17-10-6-9-15(17)13-18(25)21(27)28/h3-5,7-8,15-19,24H,2,6,9-13H2,1H3,(H,27,28)(H,29,30)

InChI Key

DLLRWMXFTBEUQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Aralkylamine
Fatty acid ester
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	0.66	ALOGPS
logP	1.67	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	4.44	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.67 m³·mol⁻¹	ChemAxon
Polarizability	46.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.753	30932474
DeepCCS	[M-H]-	195.395	30932474
DeepCCS	[M-2H]-	228.746	30932474
DeepCCS	[M+Na]+	203.975	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid	CCOC(=O)C(CCC1=CC=CC=C1)NC(C(O)=O)C(=O)N1C2CCCC2CC1C(O)=O	4532.1	Standard polar	33892256
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid	CCOC(=O)C(CCC1=CC=CC=C1)NC(C(O)=O)C(=O)N1C2CCCC2CC1C(O)=O	2862.1	Standard non polar	33892256
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid	CCOC(=O)C(CCC1=CC=CC=C1)NC(C(O)=O)C(=O)N1C2CCCC2CC1C(O)=O	3358.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid,3TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C(=O)O[Si](C)(C)C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCC21)[Si](C)(C)C	3316.5	Semi standard non polar	33892256
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid,3TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C(=O)O[Si](C)(C)C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCC21)[Si](C)(C)C	3282.8	Standard non polar	33892256
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid,3TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C(=O)O[Si](C)(C)C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCC21)[Si](C)(C)C	4259.2	Standard polar	33892256
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid,3TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCC21)[Si](C)(C)C(C)(C)C	3954.7	Semi standard non polar	33892256
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid,3TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCC21)[Si](C)(C)C(C)(C)C	3842.7	Standard non polar	33892256
(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid,3TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCC21)[Si](C)(C)C(C)(C)C	4402.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6209100000-365d6b8db2762a53ba33	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid GC-MS (TBDMS_2_3) - 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76067111

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 (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (HMDB0257995)

MOL for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D MOL for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D SDF for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D-SDF for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

PDB for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D PDB for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

SMILES for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

INCHI for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

Structure for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D Structure for HMDB0257995 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra