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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:15:54 UTC

Update Date

2021-09-26 22:58:11 UTC

HMDB ID

HMDB0248095

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alacepril

Description

Alacepril 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 a significant number of articles have been published on Alacepril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alacepril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alacepril 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


  Mrv1652309112103162D          

 28 29  0  0  0  0            999 V2000
    8.5343   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -4.1242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -4.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -5.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -4.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565   -3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169   -4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -5.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6731   -5.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6292   -6.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8008   -7.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5854   -7.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7569   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1438   -9.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592   -8.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1877   -7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2315   -6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030   -7.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -6.6257    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
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0248095
     RDKit          3D
Alacepril
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.7877    2.2894   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    2.0804   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    2.4146    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.3691    1.0971 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.9568    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.3595    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -0.8806    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.1525    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.0570    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.9117    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.9849   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -2.3353   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -1.4824   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.3024   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.4458   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.6992    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.9668   -0.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.0911   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -0.7184    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.0460    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971   -0.1802   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    0.5614    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    1.5413    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.7730    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381    1.0240    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.0838   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -0.5072   -2.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    0.9278   -1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    1.4541   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    2.3732   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    3.2264   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.3341   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.9015    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    1.1561    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -0.6293    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -1.1265    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -1.7149    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.9023    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.7348   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -2.0983   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -3.3897   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -0.4818   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -1.9939   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.3473    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.9152   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.9002    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.9164    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.7389    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -0.9414   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411    0.4179   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3775    2.1126    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    2.5417    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    1.1829    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.8011   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 14 10  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
M  END


  Mrv1652309112103162D          

 28 29  0  0  0  0            999 V2000
    8.5343   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -4.1242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -4.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -5.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -4.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565   -3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -3.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169   -4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -5.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6731   -5.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446   -6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6292   -6.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8008   -7.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5854   -7.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7569   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1438   -9.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592   -8.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1877   -7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2315   -6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030   -7.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -6.6257    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
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248095

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)

> <INCHI_KEY>
FHHHOYXPRDYHEZ-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O5S

> <MOLECULAR_WEIGHT>
406.5

> <EXACT_MASS>
406.156243119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.713154137286764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({1-[3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.687336158

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.322964767805011

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8888308169310246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2549500750442002

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
106.01910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248095
     RDKit          3D
Alacepril
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.7877    2.2894   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    2.0804   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    2.4146    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.3691    1.0971 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.9568    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.3595    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -0.8806    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.1525    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.0570    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.9117    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.9849   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -2.3353   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -1.4824   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.3024   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.4458   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.6992    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.9668   -0.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.0911   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -0.7184    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.0460    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971   -0.1802   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    0.5614    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    1.5413    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.7730    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381    1.0240    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.0838   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -0.5072   -2.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    0.9278   -1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    1.4541   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    2.3732   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    3.2264   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.3341   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.9015    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    1.1561    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -0.6293    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -1.1265    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -1.7149    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.9023    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.7348   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -2.0983   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -3.3897   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -0.4818   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -1.9939   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.3473    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.9152   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.9002    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.9164    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.7389    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -0.9414   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411    0.4179   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3775    2.1126    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    2.5417    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    1.1829    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.8011   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 14 10  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  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      15.931  -6.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.931  -7.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.597  -8.468   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      13.263  -7.698   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      11.930  -8.468   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.596  -7.698   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.930 -10.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.264  -8.468   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.264 -10.008   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      18.598  -7.698   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.759  -6.167   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.265  -5.847   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.035  -7.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  -8.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.325  -9.831   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.181 -10.862   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      21.790 -10.307   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      22.110 -11.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.575 -12.289   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.895 -13.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.359 -14.272   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.680 -15.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.535 -16.808   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.070 -16.332   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.750 -14.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.965 -12.844   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.286 -14.350   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.501 -12.368   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0248095
HETATM    1  C1  UNL     1       6.788   2.289  -1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.219   2.080  -0.157  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.349   2.415   0.151  1.00  0.00           O  
HETATM    4  S1  UNL     1       6.172   1.369   1.097  1.00  0.00           S  
HETATM    5  C3  UNL     1       4.547   0.957   0.396  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.705   0.360   1.499  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.373  -0.881   2.032  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.285   0.153   1.117  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.500   1.057   1.581  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.812  -0.912   0.325  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.706  -1.985  -0.167  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.176  -2.335  -1.545  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.939  -1.482  -1.701  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.549  -1.302  -0.202  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.608  -0.446  -0.092  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.574   0.699   0.360  1.00  0.00           O  
HETATM   17  N2  UNL     1      -1.853  -0.967  -0.535  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.030  -0.091  -0.422  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.023  -0.718   0.529  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.254   0.046   0.739  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.397  -0.180  -0.006  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.524   0.561   0.220  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.489   1.541   1.213  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.356   1.773   1.960  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.238   1.024   1.721  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.665   0.084  -1.747  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.246  -0.507  -2.783  1.00  0.00           O  
HETATM   28  O5  UNL     1      -4.755   0.928  -1.855  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.105   1.454  -1.829  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.622   2.373  -2.257  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.161   3.226  -1.555  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.663   0.334  -0.489  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.044   1.901   0.022  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.717   1.156   2.310  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.745  -0.629   3.072  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.308  -1.127   1.483  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.688  -1.715   2.186  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.556  -2.902   0.447  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.746  -1.735  -0.189  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.949  -2.098  -2.305  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.845  -3.390  -1.629  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.168  -0.482  -2.068  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.130  -1.994  -2.235  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.354  -2.347   0.207  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.987  -1.915  -0.930  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.736   0.900   0.015  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.485  -0.916   1.505  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.325  -1.739   0.193  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.427  -0.941  -0.774  1.00  0.00           H  
HETATM   50  H22 UNL     1      -8.441   0.418  -0.340  1.00  0.00           H  
HETATM   51  H23 UNL     1      -8.377   2.113   1.379  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.395   2.542   2.708  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.340   1.183   2.288  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.394   0.801  -2.628  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   33
CONECT    6    7    8   34
CONECT    7   35   36   37
CONECT    8    9    9   10
CONECT   10   11   14
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44
CONECT   15   16   16   17
CONECT   17   18   45
CONECT   18   19   26   46
CONECT   19   20   47   48
CONECT   20   21   21   25
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   25   52
CONECT   25   53
CONECT   26   27   27   28
CONECT   28   54
END

HMDB0248095
     RDKit          3D
Alacepril
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.7877    2.2894   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    2.0804   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    2.4146    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.3691    1.0971 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.9568    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.3595    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -0.8806    2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.1525    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    1.0570    1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.9117    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.9849   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -2.3353   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -1.4824   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -1.3024   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.4458   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.6992    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.9668   -0.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -0.0911   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -0.7184    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.0460    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971   -0.1802   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    0.5614    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    1.5413    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.7730    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381    1.0240    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.0838   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -0.5072   -2.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    0.9278   -1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    1.4541   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    2.3732   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    3.2264   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.3341   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.9015    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    1.1561    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -0.6293    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -1.1265    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -1.7149    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -2.9023    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.7348   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -2.0983   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446   -3.3897   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -0.4818   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -1.9939   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.3473    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.9152   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.9002    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.9164    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.7389    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -0.9414   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4411    0.4179   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3775    2.1126    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    2.5417    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404    1.1829    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.8011   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 14 10  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆N₂O₅S

Average Molecular Weight

406.5

Monoisotopic Molecular Weight

406.156243119

IUPAC Name

2-({1-[3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid

Traditional Name

2-({1-[3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CSC(C)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)

InChI Key

FHHHOYXPRDYHEZ-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
Phenylalanine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Thiocarboxylic acid ester
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
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	1.42	ALOGPS
logP	1.69	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.02 m³·mol⁻¹	ChemAxon
Polarizability	41.71 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]+	208.603	30932474
DeepCCS	[M-H]-	205.538	30932474
DeepCCS	[M-2H]-	241.129	30932474
DeepCCS	[M+Na]+	217.418	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.5	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.8043 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2355.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	225.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	176.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	123.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	464.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	553.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1035.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	488.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1450.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	232.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alacepril	CC(CSC(C)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(O)=O	4174.3	Standard polar	33892256
Alacepril	CC(CSC(C)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(O)=O	2771.7	Standard non polar	33892256
Alacepril	CC(CSC(C)=O)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(O)=O	3213.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alacepril,2TMS,isomer #1	CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3019.5	Semi standard non polar	33892256
Alacepril,2TMS,isomer #1	CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3072.1	Standard non polar	33892256
Alacepril,2TMS,isomer #1	CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3984.5	Standard polar	33892256
Alacepril,2TBDMS,isomer #1	CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3506.3	Semi standard non polar	33892256
Alacepril,2TBDMS,isomer #1	CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3453.9	Standard non polar	33892256
Alacepril,2TBDMS,isomer #1	CC(=O)SCC(C)C(=O)N1CCCC1C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4082.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alacepril GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9332000000-49b3a8740dcbc302317b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alacepril GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alacepril GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alacepril GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alacepril GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alacepril GC-MS (TBDMS_1_2) - 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 - Alacepril 10V, Negative-QTOF	splash10-0a4i-1015900000-34f66e3aa3be654ff5d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alacepril 20V, Negative-QTOF	splash10-01vo-9123000000-2337c0bd81fde7f34795	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alacepril 40V, Negative-QTOF	splash10-00xu-9550000000-4a6fe326336d6cca616a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alacepril 10V, Positive-QTOF	splash10-0a5i-0549700000-c2d097dfc3daae84c618	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alacepril 20V, Positive-QTOF	splash10-0079-4901000000-70751751bab04ed25f1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alacepril 40V, Positive-QTOF	splash10-00di-9700000000-3bac8fe856bf2f6bb0d7	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

1993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alacepril

METLIN ID

Not Available

PubChem Compound

2077

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 Alacepril (HMDB0248095)

MOL for HMDB0248095 (Alacepril)

3D MOL for HMDB0248095 (Alacepril)

3D SDF for HMDB0248095 (Alacepril)

3D-SDF for HMDB0248095 (Alacepril)

PDB for HMDB0248095 (Alacepril)

3D PDB for HMDB0248095 (Alacepril)

SMILES for HMDB0248095 (Alacepril)

INCHI for HMDB0248095 (Alacepril)

Structure for HMDB0248095 (Alacepril)

3D Structure for HMDB0248095 (Alacepril)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra