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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:01:54 UTC

Update Date

2021-09-26 23:00:27 UTC

HMDB ID

HMDB0249520

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-

Description

CA-074 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 CA-074. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-proline, 1-(n-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-l-isoleucyl)-, (2s-trans)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- 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


  Mrv1652309112106022D          

 27 28  0  0  0  0            999 V2000
   -2.3655    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -5.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -5.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -6.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -6.6429    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0249520
     RDKit          3D
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, ...
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.2888   -2.1840   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -1.6307   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.1306   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.4205    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.7908    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    2.5491   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    2.3330    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    1.4397    2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    1.8879    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.8768    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    0.0909    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.7295    1.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -0.2971    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.3733    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    1.5529    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -0.0982   -1.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.3269   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -1.8233   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.5565   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.5793   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.1037   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.0515   -3.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.7137   -3.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.2580    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -2.3989    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.6916    3.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.1612    3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -1.8718   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -1.7452   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -3.2828   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -2.0989   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -1.9059    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272    0.3252   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.0386   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.2264    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    3.4258    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    2.6061    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    1.3385    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.8265    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.1133   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.0593   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -2.3518   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -2.5072   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.5006   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.5664   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.3884   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    1.4857   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.7958    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -3.1173    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.9827    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -2.9113    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.1126    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -1.5335    3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.2256    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.0448    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    0.0291    4.0200 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  9  7  1  0
 20 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END


  Mrv1652309112106022D          

 27 28  0  0  0  0            999 V2000
   -2.3655    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -4.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -5.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -5.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -6.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -6.6429    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249520

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)

> <INCHI_KEY>
ZEZGJKSEBRELAS-UHFFFAOYSA-N

> <FORMULA>
C18H29N3O6

> <MOLECULAR_WEIGHT>
383.445

> <EXACT_MASS>
383.205635666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.628830510187136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.16065895466666627

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.215635189285102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8102834818505262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.328812592028329

> <JCHEM_POLAR_SURFACE_AREA>
128.34

> <JCHEM_REFRACTIVITY>
94.57529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249520
     RDKit          3D
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, ...
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.2888   -2.1840   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -1.6307   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.1306   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.4205    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.7908    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    2.5491   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    2.3330    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    1.4397    2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    1.8879    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.8768    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    0.0909    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.7295    1.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -0.2971    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.3733    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    1.5529    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -0.0982   -1.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.3269   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -1.8233   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.5565   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.5793   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.1037   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.0515   -3.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.7137   -3.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.2580    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -2.3989    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.6916    3.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.1612    3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -1.8718   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -1.7452   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -3.2828   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -2.0989   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -1.9059    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272    0.3252   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.0386   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.2264    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    3.4258    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    2.6061    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    1.3385    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.8265    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.1133   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.0593   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -2.3518   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -2.5072   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.5006   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.5664   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.3884   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    1.4857   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.7958    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -3.1173    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.9827    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -2.9113    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.1126    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -1.5335    3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.2256    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.0448    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    0.0291    4.0200 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  9  7  1  0
 20 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.416   2.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.416   1.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.082   0.260   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.082  -1.280   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.748  -2.050   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.415  -1.280   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.748  -3.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.978  -4.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.518  -4.924   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.355  -5.694   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.689  -4.924   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.355  -7.234   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.689  -8.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.023  -7.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.357  -8.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.023  -5.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.357  -4.924   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.689  -9.544   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.355 -10.314   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       3.023 -10.314   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.430  -9.688   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.460 -10.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.690 -12.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.184 -11.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.039 -12.876   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.360 -14.382   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.575 -12.400   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    7                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0249520
HETATM    1  C1  UNL     1       6.289  -2.184  -1.920  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.492  -1.631  -0.767  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.329  -0.131  -0.913  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.570   0.421   0.183  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.284   1.791   0.278  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.727   2.549  -0.620  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.506   2.333   1.382  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.352   1.440   2.492  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.161   1.888   1.780  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.367   0.877   1.127  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.809   0.091   0.270  1.00  0.00           O  
HETATM   12  N2  UNL     1      -0.011   0.730   1.449  1.00  0.00           N  
HETATM   13  C8  UNL     1      -0.868  -0.297   0.801  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.923   0.373   0.049  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.236   1.553   0.468  1.00  0.00           O  
HETATM   16  N3  UNL     1      -2.635  -0.098  -1.071  1.00  0.00           N  
HETATM   17  C10 UNL     1      -2.463  -1.327  -1.788  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.893  -1.823  -1.946  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.719  -0.557  -1.907  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.732   0.579  -1.756  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.373   1.104  -3.076  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.231   1.052  -3.597  1.00  0.00           O  
HETATM   23  O6  UNL     1      -4.362   1.714  -3.831  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.253  -1.258   1.861  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.147  -2.399   1.447  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.732  -0.692   3.157  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.967   0.161   3.074  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.344  -1.872  -1.777  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.913  -1.745  -2.877  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.195  -3.283  -1.904  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.476  -2.099  -0.751  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.020  -1.906   0.159  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.327   0.325  -0.998  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.814   0.039  -1.897  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.262  -0.226   0.929  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.655   3.426   1.531  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.615   2.606   2.490  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.460   1.339   2.150  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.192  -0.827   0.082  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.079  -1.113  -2.846  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.785  -2.059  -1.341  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.019  -2.352  -2.924  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.096  -2.507  -1.103  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.321  -0.501  -2.831  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.336  -0.566  -0.986  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.144   1.388  -1.099  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.335   1.486  -3.785  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.271  -1.796   2.132  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.671  -3.117   0.764  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.045  -1.983   0.953  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.434  -2.911   2.414  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.956  -0.113   3.699  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.981  -1.533   3.869  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.663   1.226   3.118  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.592  -0.045   2.184  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.584   0.029   4.020  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35
CONECT    5    6    6    7
CONECT    7    8    9   36
CONECT    8    9
CONECT    9   10   37
CONECT   10   11   11   12
CONECT   12   13   38
CONECT   13   14   24   39
CONECT   14   15   15   16
CONECT   16   17   20
CONECT   17   18   40   41
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   46
CONECT   21   22   22   23
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49   50   51
CONECT   26   27   52   53
CONECT   27   54   55   56
END

HMDB0249520
     RDKit          3D
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, ...
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.2888   -2.1840   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -1.6307   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.1306   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.4205    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.7908    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    2.5491   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    2.3330    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    1.4397    2.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    1.8879    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.8768    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    0.0909    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.7295    1.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -0.2971    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.3733    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    1.5529    0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -0.0982   -1.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.3269   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -1.8233   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.5565   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.5793   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.1037   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.0515   -3.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.7137   -3.8310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.2580    1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -2.3989    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.6916    3.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.1612    3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -1.8718   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -1.7452   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947   -3.2828   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -2.0989   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -1.9059    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272    0.3252   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.0386   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.2264    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    3.4258    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    2.6061    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    1.3385    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.8265    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.1133   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.0593   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -2.3518   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -2.5072   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.5006   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.5664   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.3884   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    1.4857   -3.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.7958    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -3.1173    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.9827    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -2.9113    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.1126    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -1.5335    3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.2256    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.0448    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    0.0291    4.0200 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  9  7  1  0
 20 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
NPRHN-(2S,3S)-TEps-ile-pro-OH	MeSH
1-((S)-3-Methyl-2-(((2S,3S)-3-propylcarbamoyl-oxiranecarbonyl)-amino)-pentanoyl)-pyrrolidine-2-carboxylic acid	MeSH
N-(3-Propylcarbamoyloxirane-2-carbonyl)-isoleucyl-proline	MeSH

Chemical Formula

C₁₈H₂₉N₃O₆

Average Molecular Weight

383.445

Monoisotopic Molecular Weight

383.205635666

IUPAC Name

1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

1-(3-methyl-2-{[3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)

InChI Key

ZEZGJKSEBRELAS-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
Isoleucine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Oxirane carboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.57	ALOGPS
logP	0.16	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.34 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.58 m³·mol⁻¹	ChemAxon
Polarizability	39.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.366	30932474
DeepCCS	[M-H]-	191.008	30932474
DeepCCS	[M-2H]-	224.411	30932474
DeepCCS	[M+Na]+	199.638	30932474
AllCCS	[M+H]+	191.6	32859911
AllCCS	[M+H-H2O]+	189.3	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-	CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(O)=O	3767.8	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-	CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(O)=O	2622.2	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-	CCCNC(=O)C1OC1C(=O)NC(C(C)CC)C(=O)N1CCCC1C(O)=O	2981.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2919.5	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2837.6	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	3815.4	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2849.4	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2813.2	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	3710.3	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #3	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	2873.2	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #3	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	2828.9	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TMS,isomer #3	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	3894.0	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,3TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	2864.9	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,3TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	2857.1	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,3TMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)[Si](C)(C)C	3445.2	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3426.4	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3192.1	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3889.0	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3352.4	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3164.2	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #2	CCCNC(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	3807.2	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #3	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.2	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #3	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.1	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,2TBDMS,isomer #3	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3953.1	Standard polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,3TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3599.9	Semi standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,3TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3370.3	Standard non polar	33892256
L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-,3TBDMS,isomer #1	CCCN(C(=O)C1OC1C(=O)N(C(C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hj5-9665000000-a5555d6903c03c13aabf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- 10V, Positive-QTOF	splash10-001i-0119000000-f8c0e5087b04b7719a6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- 20V, Positive-QTOF	splash10-00m3-9826000000-f3016f4c0dd917866261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- 40V, Positive-QTOF	splash10-00dm-9410000000-ad2f2b8b7cc5f38bc2f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- 10V, Negative-QTOF	splash10-001i-0109000000-44158c7aabb7fdf831e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- 20V, Negative-QTOF	splash10-03e9-3933000000-fb19ca5e9920c943789c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- 40V, Negative-QTOF	splash10-01ox-9500000000-fe29775275195fb5d9bd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

8221059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10045495

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 L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)- (HMDB0249520)

MOL for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

3D MOL for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

3D SDF for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

3D-SDF for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

PDB for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

3D PDB for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

SMILES for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

INCHI for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

Structure for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

3D Structure for HMDB0249520 (L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra