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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:42:07 UTC

Update Date

2021-09-26 23:03:20 UTC

HMDB ID

HMDB0251364

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dilept

Description

Dilept belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Dilept. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dilept is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dilept 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

  Mrv1652309112110422D          

 28 29  0  0  0  0            999 V2000
   -0.0578   -7.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -6.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -4.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0251364
     RDKit          3D
Dilept
 58 59  0  0  0  0  0  0  0  0999 V2000
    8.3418   -1.3230    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -0.9005    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.0661    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474    0.3268    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    1.1489    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.5200    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -0.6919    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.1805   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    2.5300    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    2.9417   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.7906   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    0.6322   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.3997   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.6702    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.1210   -0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.3788   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.4081   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    0.2035   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    0.9419    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    0.6737    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -0.2793    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484   -0.4698    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.0043   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -0.7464   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.8285   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.6217   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -2.4438    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -3.8378   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -1.1740   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -2.3632    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496   -0.6837    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -0.3233    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -1.7939    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    0.8220    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -0.5810   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    0.9589    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -0.5358    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.1407    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.3400    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5184    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    3.2198    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    3.8696   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    2.9912   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.9080   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.6728   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.2687   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.3452   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.1148    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    1.5110   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.2153   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    1.6797    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    1.2613    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5933    0.0788    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -1.7565   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -1.3485   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -4.1027    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -4.1227   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826   -4.3284    0.7148 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 12  8  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

  Mrv1652309112110422D          

 28 29  0  0  0  0            999 V2000
   -0.0578   -7.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -6.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -4.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251364

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O5/c1-3-4-5-8-19(25)23-13-6-7-18(23)20(26)22-17(21(27)28-2)14-15-9-11-16(24)12-10-15/h9-12,17-18,24H,3-8,13-14H2,1-2H3,(H,22,26)

> <INCHI_KEY>
HNWPAYLOEFDTJN-UHFFFAOYSA-N

> <FORMULA>
C21H30N2O5

> <MOLECULAR_WEIGHT>
390.48

> <EXACT_MASS>
390.215472074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02017364121296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1-hexanoylpyrrolidin-2-yl)formamido]-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.509178812666666

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.469284486538157

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503098301244309

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0529298834831646

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
104.72650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1-hexanoylpyrrolidin-2-yl)formamido]-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251364
     RDKit          3D
Dilept
 58 59  0  0  0  0  0  0  0  0999 V2000
    8.3418   -1.3230    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -0.9005    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.0661    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474    0.3268    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    1.1489    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.5200    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -0.6919    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.1805   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    2.5300    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    2.9417   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.7906   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    0.6322   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.3997   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.6702    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.1210   -0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.3788   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.4081   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    0.2035   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    0.9419    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    0.6737    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -0.2793    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484   -0.4698    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.0043   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -0.7464   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.8285   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.6217   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -2.4438    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -3.8378   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -1.1740   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -2.3632    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496   -0.6837    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -0.3233    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -1.7939    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    0.8220    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -0.5810   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    0.9589    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -0.5358    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.1407    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.3400    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5184    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    3.2198    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    3.8696   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    2.9912   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.9080   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.6728   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.2687   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.3452   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.1148    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    1.5110   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.2153   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    1.6797    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    1.2613    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5933    0.0788    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -1.7565   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -1.3485   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -4.1027    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -4.1227   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826   -4.3284    0.7148 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 12  8  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  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      -0.108 -14.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.923 -13.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.447 -11.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.477 -10.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.001  -9.245   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.032  -8.101   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.538  -8.421   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.556  -6.636   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.091  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.091  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.556  -4.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.461  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.771  -6.724   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.771  -4.056   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.311  -4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -2.723   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.621  -2.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.391  -1.389   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.931  -1.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.701  -2.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.931  -4.056   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.391  -4.056   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.241  -2.723   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.081  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.311  -6.724   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.621  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.391  -6.724   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0251364
HETATM    1  C1  UNL     1       8.342  -1.323   0.158  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.397  -0.900   1.270  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.249  -0.066   0.700  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.347   0.327   1.823  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.167   1.149   1.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.221   0.520   0.517  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.462  -0.692   0.180  1.00  0.00           O  
HETATM    8  N1  UNL     1       2.089   1.181  -0.012  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.693   2.530   0.273  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.797   2.942  -0.885  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.920   1.791  -1.892  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.129   0.632  -0.925  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.150   0.400  -0.244  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.261   0.670   0.972  1.00  0.00           O  
HETATM   15  N2  UNL     1      -1.247  -0.121  -0.941  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.543  -0.379  -0.338  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.631   0.408  -1.020  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.975   0.203  -0.479  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.477   0.942   0.593  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.760   0.674   1.009  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.567  -0.279   0.425  1.00  0.00           C  
HETATM   22  O3  UNL     1      -8.848  -0.470   0.924  1.00  0.00           O  
HETATM   23  C18 UNL     1      -7.056  -1.004  -0.637  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.771  -0.746  -1.065  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.811  -1.829  -0.424  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.985  -2.622  -0.990  1.00  0.00           O  
HETATM   27  O5  UNL     1      -3.944  -2.444   0.085  1.00  0.00           O  
HETATM   28  C21 UNL     1      -4.154  -3.838  -0.021  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.878  -1.174  -0.824  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.674  -2.363   0.268  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.250  -0.684   0.210  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.947  -0.323   2.031  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.973  -1.794   1.764  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.758   0.822   0.236  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.739  -0.581  -0.109  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.964   0.959   2.529  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.017  -0.536   2.430  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.489   2.141   1.064  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.596   1.340   2.402  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.133   2.518   1.244  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.556   3.220   0.382  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.186   3.870  -1.305  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.269   2.991  -0.594  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.797   1.908  -2.539  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.018   1.673  -2.496  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.505  -0.269  -1.458  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.153  -0.345  -1.953  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.549  -0.115   0.739  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.412   1.511  -0.929  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.581   0.215  -2.122  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.835   1.680   1.034  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.147   1.261   1.855  1.00  0.00           H  
HETATM   53  H25 UNL     1      -9.593   0.079   0.524  1.00  0.00           H  
HETATM   54  H26 UNL     1      -7.687  -1.757  -1.100  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.418  -1.349  -1.918  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.211  -4.103   0.092  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.778  -4.123  -1.045  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.483  -4.328   0.715  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46
CONECT   13   14   14   15
CONECT   15   16   47
CONECT   16   17   25   48
CONECT   17   18   49   50
CONECT   18   19   19   24
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   23
CONECT   22   53
CONECT   23   24   24   54
CONECT   24   55
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   56   57   58
END

HMDB0251364
     RDKit          3D
Dilept
 58 59  0  0  0  0  0  0  0  0999 V2000
    8.3418   -1.3230    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -0.9005    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.0661    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474    0.3268    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    1.1489    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.5200    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -0.6919    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.1805   -0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    2.5300    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    2.9417   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.7906   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    0.6322   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.3997   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.6702    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.1210   -0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.3788   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.4081   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    0.2035   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    0.9419    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    0.6737    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5670   -0.2793    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484   -0.4698    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.0043   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -0.7464   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.8285   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.6217   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -2.4438    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -3.8378   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -1.1740   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -2.3632    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496   -0.6837    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471   -0.3233    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -1.7939    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    0.8220    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -0.5810   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    0.9589    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -0.5358    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.1407    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    1.3400    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5184    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    3.2198    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    3.8696   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    2.9912   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.9080   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.6728   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.2687   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.3452   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.1148    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    1.5110   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.2153   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    1.6797    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474    1.2613    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5933    0.0788    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6873   -1.7565   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -1.3485   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -4.1027    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -4.1227   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826   -4.3284    0.7148 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 12  8  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀N₂O₅

Average Molecular Weight

390.48

Monoisotopic Molecular Weight

390.215472074

IUPAC Name

methyl 2-[(1-hexanoylpyrrolidin-2-yl)formamido]-3-(4-hydroxyphenyl)propanoate

Traditional Name

methyl 2-[(1-hexanoylpyrrolidin-2-yl)formamido]-3-(4-hydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C21H30N2O5/c1-3-4-5-8-19(25)23-13-6-7-18(23)20(26)22-17(21(27)28-2)14-15-9-11-16(24)12-10-15/h9-12,17-18,24H,3-8,13-14H2,1-2H3,(H,22,26)

InChI Key

HNWPAYLOEFDTJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.5	ALOGPS
logP	2.51	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	104.73 m³·mol⁻¹	ChemAxon
Polarizability	42.02 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]+	209.259	30932474
DeepCCS	[M-H]-	205.6	30932474
DeepCCS	[M-2H]-	241.785	30932474
DeepCCS	[M+Na]+	218.074	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dilept	CCCCCC(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC	4126.2	Standard polar	33892256
Dilept	CCCCCC(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC	2874.9	Standard non polar	33892256
Dilept	CCCCCC(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)OC	3160.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dilept,2TMS,isomer #1	CCCCCC(=O)N1CCCC1C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC)[Si](C)(C)C	3080.0	Semi standard non polar	33892256
Dilept,2TMS,isomer #1	CCCCCC(=O)N1CCCC1C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC)[Si](C)(C)C	2968.5	Standard non polar	33892256
Dilept,2TMS,isomer #1	CCCCCC(=O)N1CCCC1C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC)[Si](C)(C)C	3779.6	Standard polar	33892256
Dilept,2TBDMS,isomer #1	CCCCCC(=O)N1CCCC1C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)OC)[Si](C)(C)C(C)(C)C	3574.2	Semi standard non polar	33892256
Dilept,2TBDMS,isomer #1	CCCCCC(=O)N1CCCC1C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)OC)[Si](C)(C)C(C)(C)C	3360.8	Standard non polar	33892256
Dilept,2TBDMS,isomer #1	CCCCCC(=O)N1CCCC1C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)OC)[Si](C)(C)C(C)(C)C	3895.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dilept GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-8922000000-8ef4db88f42535e2cce8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilept GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilept GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilept GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilept GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dilept GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilept 10V, Positive-QTOF	splash10-0006-0296000000-a383de763acc181cf2d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilept 20V, Positive-QTOF	splash10-00dl-9513000000-71897710e6c39e1d2ba8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilept 40V, Positive-QTOF	splash10-00di-9200000000-8fa606e2feec8ae4990d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilept 10V, Negative-QTOF	splash10-000i-0029000000-ec7b33e3a130abc5bced	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilept 20V, Negative-QTOF	splash10-000i-1679000000-3ff4142cf788d39709ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilept 40V, Negative-QTOF	splash10-06zl-8950000000-7ab9f653137c03e55410	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31006418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56694129

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 Dilept (HMDB0251364)

MOL for HMDB0251364 (Dilept)

3D MOL for HMDB0251364 (Dilept)

3D SDF for HMDB0251364 (Dilept)

3D-SDF for HMDB0251364 (Dilept)

PDB for HMDB0251364 (Dilept)

3D PDB for HMDB0251364 (Dilept)

SMILES for HMDB0251364 (Dilept)

INCHI for HMDB0251364 (Dilept)

Structure for HMDB0251364 (Dilept)

3D Structure for HMDB0251364 (Dilept)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra