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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:34 UTC

Update Date

2021-09-14 15:47:06 UTC

HMDB ID

HMDB0060869

Secondary Accession Numbers

HMDB60869

Metabolite Identification

Common Name

Ramipril Diketopiperazine

Description

Ramipril Diketopiperazine is a metabolite of ramipril. Ramipril is an angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It is marketed as Prilace by Arrow Pharmaceuticals in Australia, Ramipro by Westfield Pharma in the Philippines, Tritace by Sanofi-Aventis in Italy and United States and Altace by King Pharmaceuticals in the United States, Ramitens by PharmaSwiss, Ampril by Krka in Slovenia, Corpril by Cemelog-BRS in Hungary, Piramil and Prilinda by Hemofarm in Serbia, by Lek in Poland and by Novartis in Bangladesh, and in Canada as Altace (Sonfi) and Ramipril (Pharmascience). (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07041312042D          

 29 32  0  0  1  0            999 V2000
   -1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6368    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3655    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.9059    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 20  1  1  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

HMDB0060869
     RDKit          3D
Ramipril Diketopiperazine
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.3237    4.9863   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    4.3096   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    3.0533    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    2.2816    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    2.7914    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    0.9628    1.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0881    0.2550    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.0631   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.7414   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -2.1134   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.7721   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -2.0373   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.6619   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    0.0073   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    0.3015    1.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.0752   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.5400   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.2883   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400   -1.3037   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -2.3557   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8207   -2.2382   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -1.2205   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451   -1.1955    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.9706    0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8706   -1.1607    0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.3165    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.1979    2.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -0.0597    2.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3055    0.9165    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    5.3372    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    4.2186   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    5.7735   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.9536    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    4.1394   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.1981    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.6710    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    0.9321    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -0.8517   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.7400   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.7411   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -3.8351   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -2.5279   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -0.0384   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    1.0838   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -2.2062   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.6233   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.3447   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -3.3482   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -3.2458   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -1.9620   -3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.2410   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296   -1.4922   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -0.1241    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -1.6094    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -2.8868    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -1.0329    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.5797    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    0.8691    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9275    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 14  9  1  0
 28 15  1  0
 25 18  1  0
 24 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 20 48  1  1
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  1
 28 56  1  1
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv0541 07041312042D          

 29 32  0  0  1  0            999 V2000
   -1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6368    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3655    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.9059    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 20  1  1  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060869

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N1[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O4/c1-3-29-23(28)19(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-18-11-7-10-17(18)14-20(25)22(24)27/h4-6,8-9,15,17-20H,3,7,10-14H2,1-2H3/t15-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
KOVMAAYRBJCASY-JBDAPHQKSA-N

> <FORMULA>
C23H30N2O4

> <MOLECULAR_WEIGHT>
398.4953

> <EXACT_MASS>
398.220557458

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27299182871361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.0²,⁶]dodecan-10-yl]-4-phenylbutanoate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.9139925859999996

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.624525789051127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975943658764888

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
108.10899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.0²,⁶]dodecan-10-yl]-4-phenylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060869
     RDKit          3D
Ramipril Diketopiperazine
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.3237    4.9863   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    4.3096   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    3.0533    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    2.2816    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    2.7914    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    0.9628    1.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0881    0.2550    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.0631   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.7414   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -2.1134   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.7721   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -2.0373   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.6619   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    0.0073   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    0.3015    1.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.0752   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.5400   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.2883   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400   -1.3037   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -2.3557   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8207   -2.2382   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -1.2205   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451   -1.1955    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.9706    0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8706   -1.1607    0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.3165    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.1979    2.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -0.0597    2.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3055    0.9165    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    5.3372    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    4.2186   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    5.7735   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.9536    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    4.1394   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.1981    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.6710    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    0.9321    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -0.8517   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.7400   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.7411   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -3.8351   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -2.5279   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -0.0384   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    1.0838   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -2.2062   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.6233   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.3447   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -3.3482   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -3.2458   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -1.9620   -3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.2410   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296   -1.4922   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -0.1241    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -1.6094    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -2.8868    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -1.0329    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.5797    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    0.8691    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9275    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 14  9  1  0
 28 15  1  0
 25 18  1  0
 24 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 20 48  1  1
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  1
 28 56  1  1
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -3.644   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.516  -0.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.286  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.826  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.596  -0.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.136  -0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.906  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.136  -3.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.596  -3.644   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.206   0.357   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.334   0.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.104  -0.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.104   1.691   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.644   1.691   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.334   3.025   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.810   4.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.055   5.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.580   6.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.040   6.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.564   5.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.682   4.489   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.206   3.025   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.976   1.691   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.516   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    6   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0060869
HETATM    1  C1  UNL     1       3.324   4.986  -0.117  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.996   4.310  -0.135  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.008   3.053   0.511  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.839   2.282   0.586  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.177   2.791   0.047  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.856   0.963   1.266  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.088   0.255   0.891  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.345  -0.063  -0.526  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.651  -0.741  -0.744  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.724  -2.113  -0.690  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.923  -2.772  -0.888  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.063  -2.037  -1.144  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.985  -0.662  -1.197  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.793   0.007  -1.001  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.395   0.302   1.185  1.00  0.00           N  
HETATM   16  C13 UNL     1      -0.879  -0.075  -0.106  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.633   0.540  -1.170  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.750  -1.288  -0.249  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.540  -1.304  -1.531  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.602  -2.356  -1.182  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.821  -2.238  -2.033  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.677  -1.221  -1.322  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.245  -1.196   0.106  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.968  -1.971   0.227  1.00  0.00           C  
HETATM   25  N2  UNL     1      -2.871  -1.161   0.715  1.00  0.00           N  
HETATM   26  C21 UNL     1      -2.624  -0.317   1.817  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.635   0.198   2.378  1.00  0.00           O  
HETATM   28  C22 UNL     1      -1.247  -0.060   2.275  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.305   0.917   3.401  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.519   5.337   0.915  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.108   4.219  -0.384  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.412   5.773  -0.883  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.220   4.954   0.365  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.627   4.139  -1.168  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.984   1.198   2.381  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.291  -0.671   1.495  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.939   0.932   1.220  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.586  -0.852  -0.825  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.255   0.740  -1.251  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.851  -2.741  -0.491  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.026  -3.835  -0.855  1.00  0.00           H  
HETATM   42  H13 UNL     1       7.034  -2.528  -1.306  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.863  -0.038  -1.397  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.695   1.084  -1.036  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.193  -2.206  -0.135  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.928  -1.623  -2.399  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.035  -0.345  -1.747  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.113  -3.348  -1.232  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.325  -3.246  -2.053  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.597  -1.962  -3.085  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.503  -0.241  -1.840  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.730  -1.492  -1.472  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.065  -0.124   0.393  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.076  -1.609   0.717  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.111  -2.887   0.862  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.875  -1.033   2.705  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.122   0.580   4.079  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.379   0.869   3.989  1.00  0.00           H  
HETATM   59  H30 UNL     1      -1.581   1.928   3.067  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   10   14
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   44
CONECT   15   16   28
CONECT   16   17   17   18
CONECT   18   19   25   45
CONECT   19   20   46   47
CONECT   20   21   24   48
CONECT   21   22   49   50
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25   55
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   56
CONECT   29   57   58   59
END

HMDB0060869
     RDKit          3D
Ramipril Diketopiperazine
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.3237    4.9863   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    4.3096   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    3.0533    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    2.2816    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    2.7914    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    0.9628    1.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0881    0.2550    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.0631   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.7414   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -2.1134   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -2.7721   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -2.0373   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.6619   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    0.0073   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    0.3015    1.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.0752   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.5400   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.2883   -0.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400   -1.3037   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -2.3557   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8207   -2.2382   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -1.2205   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451   -1.1955    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.9706    0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8706   -1.1607    0.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.3165    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.1979    2.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -0.0597    2.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3055    0.9165    3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    5.3372    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    4.2186   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    5.7735   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.9536    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    4.1394   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.1981    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.6710    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    0.9321    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -0.8517   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.7400   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.7411   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -3.8351   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -2.5279   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -0.0384   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    1.0838   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -2.2062   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.6233   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.3447   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -3.3482   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -3.2458   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -1.9620   -3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.2410   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296   -1.4922   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -0.1241    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762   -1.6094    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -2.8868    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -1.0329    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.5797    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    0.8691    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.9275    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 14  9  1  0
 28 15  1  0
 25 18  1  0
 24 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  1
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 20 48  1  1
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  1
 28 56  1  1
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀N₂O₄

Average Molecular Weight

398.4953

Monoisotopic Molecular Weight

398.220557458

IUPAC Name

ethyl (2S)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.0²,⁶]dodecan-10-yl]-4-phenylbutanoate

Traditional Name

ethyl (2S)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.0²,⁶]dodecan-10-yl]-4-phenylbutanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N1[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C1=O

InChI Identifier

InChI=1S/C23H30N2O4/c1-3-29-23(28)19(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-18-11-7-10-17(18)14-20(25)22(24)27/h4-6,8-9,15,17-20H,3,7,10-14H2,1-2H3/t15-,17-,18-,19-,20-/m0/s1

InChI Key

KOVMAAYRBJCASY-JBDAPHQKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Dioxopiperazine
2,5-dioxopiperazine
Fatty acid ester
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060869)

Organ

Kidney (HMDB: HMDB0060869)
Liver (HMDB: HMDB0060869)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060869)

Cellular substructure

Cytoplasm (HMDB: HMDB0060869)
Membrane (HMDB: HMDB0060869)

Source

Endogenous

Endogenous (HMDB: HMDB0060869)

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
Water Solubility	0.2 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.91	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	19.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.11 m³·mol⁻¹	ChemAxon
Polarizability	44.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.939	31661259
DarkChem	[M-H]-	184.596	31661259
DeepCCS	[M+H]+	189.668	30932474
DeepCCS	[M-H]-	187.272	30932474
DeepCCS	[M-2H]-	220.155	30932474
DeepCCS	[M+Na]+	195.58	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	200.9	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ramipril Diketopiperazine	CCOC(=O)[C@H](CCC1=CC=CC=C1)N1[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C1=O	4433.1	Standard polar	33892256
Ramipril Diketopiperazine	CCOC(=O)[C@H](CCC1=CC=CC=C1)N1[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C1=O	2992.0	Standard non polar	33892256
Ramipril Diketopiperazine	CCOC(=O)[C@H](CCC1=CC=CC=C1)N1[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C1=O	3163.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ramipril Diketopiperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5309000000-2afcfb697215cb9cda27	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ramipril Diketopiperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Ramipril Diketopiperazine 10V, Negative-QTOF	splash10-0f6t-0009000000-62b15887eb38e4d7cd6a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 20V, Negative-QTOF	splash10-052b-4797000000-d74c13f086dd40a7389c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 40V, Negative-QTOF	splash10-0kfy-9740000000-9fd225213e54ad3b8bb0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 10V, Negative-QTOF	splash10-0002-0009000000-183b8d6a4f7721bdf06d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 20V, Negative-QTOF	splash10-0zfr-0059000000-96bc5ea64b3a1cf4d588	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 40V, Negative-QTOF	splash10-0a4i-1190000000-a16700fdffda369db110	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 10V, Positive-QTOF	splash10-0002-0009000000-1f728b746605d158e1a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 20V, Positive-QTOF	splash10-0fgn-2239000000-2094826fe233bc122d80	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 40V, Positive-QTOF	splash10-03ec-9710000000-34a3c7ab049a258735fe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 10V, Positive-QTOF	splash10-0002-0009000000-6084f54389edea5f646c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 20V, Positive-QTOF	splash10-0udj-0119000000-b20124b345e70b9c1f13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ramipril Diketopiperazine 40V, Positive-QTOF	splash10-0cdi-1920000000-e27202815393f5eb9d56	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

27524504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14520363

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

Not Available

Showing metabocard for Ramipril Diketopiperazine (HMDB0060869)

MOL for HMDB0060869 (Ramipril Diketopiperazine)

3D MOL for HMDB0060869 (Ramipril Diketopiperazine)

3D SDF for HMDB0060869 (Ramipril Diketopiperazine)

3D-SDF for HMDB0060869 (Ramipril Diketopiperazine)

PDB for HMDB0060869 (Ramipril Diketopiperazine)

3D PDB for HMDB0060869 (Ramipril Diketopiperazine)

SMILES for HMDB0060869 (Ramipril Diketopiperazine)

INCHI for HMDB0060869 (Ramipril Diketopiperazine)

Structure for HMDB0060869 (Ramipril Diketopiperazine)

3D Structure for HMDB0060869 (Ramipril Diketopiperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra