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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:54:58 UTC

Update Date

2021-09-26 23:06:43 UTC

HMDB ID

HMDB0253467

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indolapril

Description

Indolapril belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Indolapril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indolapril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indolapril 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

  Mrv1652309112113552D          

 31 33  0  0  0  0            999 V2000
   -4.2561   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -2.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.8967    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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0253467
     RDKit          3D
Indolapril
 65 67  0  0  0  0  0  0  0  0999 V2000
    2.1182   -4.6197    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -3.7289    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.6706   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.7352   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9151    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.6405   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.2283   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.8591    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.6934    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.2004    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136    2.0036    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    3.3346    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.8340    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    3.0355    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    0.1379   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.4868   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -0.9588   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    0.5379   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.7607   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.2374   -0.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.0515    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -1.9430   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.7059   -2.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -3.2369   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.7532    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136    0.6762    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.4051    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    1.3612    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    1.8451   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.5501   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    1.2691    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.2042    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -5.5983    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -4.8880    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -4.2552    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -3.2166    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.1149   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -0.3485   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.0217   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5395    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.1452    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    0.1441    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876    1.6249    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    3.9833    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    4.8919   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    3.4287   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.8598   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.3359   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -2.0222   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -0.3980   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.7017   -3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -1.5822    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -3.3849    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -0.9097    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.4247    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.7526    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    2.4398    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919    0.9274    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.9978    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    0.3225    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    2.9427   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    1.3890   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.7729   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.4695   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    2.2084    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14  9  1  0
 31 20  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
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 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
M  END

  Mrv1652309112113552D          

 31 33  0  0  0  0            999 V2000
   -4.2561   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -2.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.8967    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
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 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253467

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1C2CCCCC2CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)

> <INCHI_KEY>
VXFJYXUZANRPDJ-UHFFFAOYSA-N

> <FORMULA>
C24H34N2O5

> <MOLECULAR_WEIGHT>
430.545

> <EXACT_MASS>
430.246772203

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5446622209367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl}-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.9473587942916135

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7999178484956224

> <JCHEM_PKA_STRONGEST_BASIC>
5.205648967421801

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
115.78779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indolapril

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253467
     RDKit          3D
Indolapril
 65 67  0  0  0  0  0  0  0  0999 V2000
    2.1182   -4.6197    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -3.7289    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.6706   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.7352   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9151    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.6405   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.2283   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.8591    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.6934    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.2004    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136    2.0036    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    3.3346    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.8340    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    3.0355    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    0.1379   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.4868   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -0.9588   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    0.5379   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.7607   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.2374   -0.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.0515    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -1.9430   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.7059   -2.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -3.2369   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.7532    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136    0.6762    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.4051    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    1.3612    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    1.8451   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.5501   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    1.2691    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.2042    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -5.5983    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -4.8880    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -4.2552    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -3.2166    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.1149   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -0.3485   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.0217   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5395    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.1452    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    0.1441    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876    1.6249    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    3.9833    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    4.8919   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    3.4287   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.8598   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.3359   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -2.0222   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -0.3980   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.7017   -3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -1.5822    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -3.3849    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -0.9097    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.4247    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.7526    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    2.4398    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919    0.9274    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.9978    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    0.3225    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    2.9427   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    1.3890   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.7729   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.4695   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    2.2084    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14  9  1  0
 31 20  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  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      -7.945  -2.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.432  -3.284   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.424  -2.120   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.912  -2.411   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.408  -3.867   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.904  -1.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.408   0.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.920   0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.424   1.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.937   2.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.441   3.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.432   4.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.920   4.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.416   3.118   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.392  -1.538   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.888  -2.993   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.896  -4.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.625  -3.284   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.129  -4.740   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.633  -2.120   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.284  -0.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.065   0.124   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.094   1.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.224   2.459   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.572   1.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.602   0.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.766  -0.833   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.167  -2.252   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.963  -3.570   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.219  -4.919   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.503  -3.541   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   20   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0253467
HETATM    1  C1  UNL     1       2.118  -4.620   0.683  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.334  -3.729   0.795  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.308  -2.671  -0.166  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.251  -1.735  -0.172  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.380  -1.915   0.704  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.221  -0.640  -1.163  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.477   0.228  -1.055  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.639   0.859   0.284  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.871   1.693   0.373  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.089   1.200   0.785  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.214   2.004   0.858  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.151   3.335   0.517  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.938   3.834   0.105  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.818   3.036   0.032  1.00  0.00           C  
HETATM   15  N1  UNL     1       1.055   0.138  -1.017  1.00  0.00           N  
HETATM   16  C13 UNL     1      -0.209  -0.487  -1.266  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.342  -0.959  -2.694  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.254   0.538  -0.921  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.014   1.761  -1.179  1.00  0.00           O  
HETATM   20  N2  UNL     1      -2.496   0.237  -0.320  1.00  0.00           N  
HETATM   21  C16 UNL     1      -3.007  -1.051   0.072  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.410  -1.943  -1.015  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.406  -1.706  -2.226  1.00  0.00           O  
HETATM   24  O5  UNL     1      -3.863  -3.237  -0.655  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.216  -0.753   0.974  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.014   0.676   1.305  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.242   1.405   1.748  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.260   1.361   0.667  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.828   1.845  -0.670  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.414   1.550  -1.039  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.481   1.269   0.051  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.310  -4.204   0.081  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.406  -5.598   0.217  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.743  -4.888   1.709  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.282  -4.255   0.672  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.337  -3.217   1.800  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.323  -1.115  -2.171  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.391  -0.348  -1.296  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.406   1.022  -1.829  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.761   1.540   0.475  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.663   0.145   1.115  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.162   0.144   1.061  1.00  0.00           H  
HETATM   43  H12 UNL     1       8.188   1.625   1.183  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.029   3.983   0.569  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.896   4.892  -0.164  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.858   3.429  -0.294  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.043   0.860  -0.296  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.361  -1.336  -0.600  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.611  -2.022  -2.703  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.192  -0.398  -3.141  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.544  -0.702  -3.310  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.245  -1.582   0.724  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.384  -3.385   0.199  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.113  -0.910   0.319  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.243  -1.425   1.856  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.214   0.753   2.078  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.952   2.440   2.007  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.692   0.927   2.649  1.00  0.00           H  
HETATM   59  H28 UNL     1      -7.131   1.998   1.007  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.702   0.323   0.647  1.00  0.00           H  
HETATM   61  H30 UNL     1      -6.049   2.943  -0.726  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.509   1.389  -1.426  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.390   0.773  -1.827  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.033   2.470  -1.586  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.929   2.208   0.359  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   10   14
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   46
CONECT   15   16   47
CONECT   16   17   18   48
CONECT   17   49   50   51
CONECT   18   19   19   20
CONECT   20   21   31
CONECT   21   22   25   52
CONECT   22   23   23   24
CONECT   24   53
CONECT   25   26   54   55
CONECT   26   27   31   56
CONECT   27   28   57   58
CONECT   28   29   59   60
CONECT   29   30   61   62
CONECT   30   31   63   64
CONECT   31   65
END

HMDB0253467
     RDKit          3D
Indolapril
 65 67  0  0  0  0  0  0  0  0999 V2000
    2.1182   -4.6197    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -3.7289    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -2.6706   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.7352   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9151    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.6405   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.2283   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.8591    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.6934    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.2004    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136    2.0036    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    3.3346    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.8340    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    3.0355    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    0.1379   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.4868   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -0.9588   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    0.5379   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.7607   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.2374   -0.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -1.0515    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -1.9430   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.7059   -2.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -3.2369   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.7532    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136    0.6762    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.4051    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    1.3612    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    1.8451   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.5501   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    1.2691    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.2042    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -5.5983    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -4.8880    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -4.2552    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -3.2166    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.1149   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -0.3485   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.0217   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.5395    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.1452    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    0.1441    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876    1.6249    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    3.9833    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    4.8919   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    3.4287   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.8598   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -1.3359   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -2.0222   -2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -0.3980   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.7017   -3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -1.5822    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -3.3849    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -0.9097    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.4247    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.7526    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    2.4398    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919    0.9274    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.9978    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    0.3225    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    2.9427   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    1.3890   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.7729   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    2.4695   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    2.2084    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14  9  1  0
 31 20  1  0
 31 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(N-(1-(Ethoxycarbonyl)-3-phenylpropyl)alanyl)octahydro-1H-indole-2-carboxylic acid	HMDB
Indolapril hydrochloride	HMDB

Chemical Formula

C₂₄H₃₄N₂O₅

Average Molecular Weight

430.545

Monoisotopic Molecular Weight

430.246772203

IUPAC Name

1-{2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl}-octahydro-1H-indole-2-carboxylic acid

Traditional Name

indolapril

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1C2CCCCC2CC1C(O)=O

InChI Identifier

InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)

InChI Key

VXFJYXUZANRPDJ-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
Alpha-amino acid ester
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Amino acid
Azacycle
Secondary aliphatic amine
Carboxylic acid
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen 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 (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	1.31	ALOGPS
logP	1.95	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	5.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	115.79 m³·mol⁻¹	ChemAxon
Polarizability	47.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.972	30932474
DeepCCS	[M-H]-	197.614	30932474
DeepCCS	[M-2H]-	231.408	30932474
DeepCCS	[M+Na]+	206.636	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	208.3	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	199.2	32859911
AllCCS	[M+HCOO]-	200.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indolapril	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1C2CCCCC2CC1C(O)=O	4245.2	Standard polar	33892256
Indolapril	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1C2CCCCC2CC1C(O)=O	2902.8	Standard non polar	33892256
Indolapril	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1C2CCCCC2CC1C(O)=O	3228.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indolapril,2TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCCC21)[Si](C)(C)C	3199.8	Semi standard non polar	33892256
Indolapril,2TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCCC21)[Si](C)(C)C	3159.3	Standard non polar	33892256
Indolapril,2TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C)CC2CCCCC21)[Si](C)(C)C	4216.1	Standard polar	33892256
Indolapril,2TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCCC21)[Si](C)(C)C(C)(C)C	3633.6	Semi standard non polar	33892256
Indolapril,2TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCCC21)[Si](C)(C)C(C)(C)C	3542.0	Standard non polar	33892256
Indolapril,2TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)N(C(C)C(=O)N1C(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCCCC21)[Si](C)(C)C(C)(C)C	4311.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indolapril GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4209000000-b89bcb76a1967f30e426	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indolapril GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indolapril GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indolapril GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indolapril GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indolapril 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 - Indolapril 10V, Positive-QTOF	splash10-001i-0022900000-b55029aae764b481188c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indolapril 20V, Positive-QTOF	splash10-053r-0955400000-fef4cdf0bbbb5336c200	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indolapril 40V, Positive-QTOF	splash10-084l-1900000000-e5d7bf6deb3aa056cbb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indolapril 10V, Negative-QTOF	splash10-004i-0000900000-1747ef57e05821177655	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indolapril 20V, Negative-QTOF	splash10-00or-3686900000-47f13be454fc56aa3449	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indolapril 40V, Negative-QTOF	splash10-014i-1920000000-cd99b0bd765bd30fd361	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

5324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5525

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 Indolapril (HMDB0253467)

MOL for HMDB0253467 (Indolapril)

3D MOL for HMDB0253467 (Indolapril)

3D SDF for HMDB0253467 (Indolapril)

3D-SDF for HMDB0253467 (Indolapril)

PDB for HMDB0253467 (Indolapril)

3D PDB for HMDB0253467 (Indolapril)

SMILES for HMDB0253467 (Indolapril)

INCHI for HMDB0253467 (Indolapril)

Structure for HMDB0253467 (Indolapril)

3D Structure for HMDB0253467 (Indolapril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra