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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:42:55 UTC

Update Date

2021-09-26 23:00:54 UTC

HMDB ID

HMDB0249824

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ceranapril

Description

Ceranapril belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Ceranapril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ceranapril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ceranapril 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


  Mrv1652309112108432D          

 30 31  0  0  0  0            999 V2000
    4.1636   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.7705    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 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  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 15 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0249825
     RDKit          3D
Ceronapril
 63 64  0  0  0  0  0  0  0  0999 V2000
   -3.3833    4.1915   -2.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    3.7267   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.3462   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    1.7753    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.5893    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    0.5742    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.6391    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.0253   -0.1586 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4484    0.2858   -1.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    2.7050   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.5175    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.2792   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    0.9806    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -0.4866    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.7723    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -1.1205    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778   -1.3817    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996   -1.2903    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   -0.9436   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -0.6890   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.7902    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.4205    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -1.5650   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.3581   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -1.8218   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -2.9836    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.9397    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -3.9612   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.6057   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -5.3106   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    5.0645   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    4.2647   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    4.4301   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    3.6673   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    1.7374   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    2.4786   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    0.8877    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918    2.5924    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.1611    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.5819    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.7873   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    3.1253    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.5548    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    0.6849    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    1.0918   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.3887   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    1.3357    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    1.5336   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -0.7217   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -1.0892    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577   -1.1809    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -1.6535    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0082   -1.4982    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167   -0.8819   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.4181   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -0.3410   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -2.0598   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -0.9944   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972   -2.1100   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271   -3.9071   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -2.8647    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -3.0730    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -5.6601   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 15  1  0
 27 23  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
M  END


  Mrv1652309112108432D          

 30 31  0  0  0  0            999 V2000
    4.1636   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.7705    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 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  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 15 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249824

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(OP(O)(=O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)

> <INCHI_KEY>
IFYLTXNCFVRALQ-UHFFFAOYSA-N

> <FORMULA>
C21H33N2O6P

> <MOLECULAR_WEIGHT>
440.477

> <EXACT_MASS>
440.207623789

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14254844223251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-amino-2-{[hydroxy(4-phenylbutyl)phosphoryl]oxy}hexanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.6105913778702229

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6513395922246104

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.521373584736324

> <JCHEM_PKA_STRONGEST_BASIC>
10.205443684699867

> <JCHEM_POLAR_SURFACE_AREA>
130.16

> <JCHEM_REFRACTIVITY>
113.2309

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-amino-2-{[hydroxy(4-phenylbutyl)phosphoryl]oxy}hexanoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249825
     RDKit          3D
Ceronapril
 63 64  0  0  0  0  0  0  0  0999 V2000
   -3.3833    4.1915   -2.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    3.7267   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.3462   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    1.7753    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.5893    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    0.5742    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.6391    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.0253   -0.1586 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4484    0.2858   -1.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    2.7050   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.5175    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.2792   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    0.9806    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -0.4866    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.7723    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -1.1205    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778   -1.3817    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996   -1.2903    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   -0.9436   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -0.6890   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.7902    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.4205    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -1.5650   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.3581   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -1.8218   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -2.9836    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.9397    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -3.9612   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.6057   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -5.3106   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    5.0645   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    4.2647   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    4.4301   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    3.6673   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    1.7374   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    2.4786   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    0.8877    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918    2.5924    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.1611    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.5819    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.7873   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    3.1253    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.5548    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    0.6849    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    1.0918   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.3887   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    1.3357    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    1.5336   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -0.7217   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -1.0892    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577   -1.1809    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -1.6535    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0082   -1.4982    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167   -0.8819   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.4181   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -0.3410   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -2.0598   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -0.9944   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972   -2.1100   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271   -3.9071   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -2.8647    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -3.0730    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -5.6601   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 15  1  0
 27 23  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  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       7.772  -8.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.002  -7.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.496  -7.708   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.742  -9.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0       1.334 -11.550   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0       2.104 -10.216   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.564 -12.884   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.351  -6.678   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.887  -7.154   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.671  -5.172   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
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                                                       
CONECT   27   15                                                            
CONECT   28    3   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0249824
HETATM    1  N1  UNL     1      -2.983   5.431  -0.328  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.467   4.195   0.196  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.664   3.040  -0.774  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.092   1.792  -0.137  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.274   0.618  -1.084  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.706  -0.660  -0.468  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.327  -0.439  -0.221  1.00  0.00           O  
HETATM    8  P1  UNL     1       0.560  -1.483  -1.183  1.00  0.00           P  
HETATM    9  O2  UNL     1       0.248  -2.929  -0.942  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.183  -1.129  -2.805  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.342  -1.230  -0.986  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.711  -1.039   0.459  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.198  -0.831   0.624  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.713   0.375  -0.107  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.176   0.449   0.151  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.702   1.136   1.212  1.00  0.00           C  
HETATM   17  C12 UNL     1       8.066   1.173   1.406  1.00  0.00           C  
HETATM   18  C13 UNL     1       8.949   0.536   0.564  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.428  -0.157  -0.506  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.056  -0.196  -0.704  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.421  -0.948   0.794  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.749  -0.692   1.864  1.00  0.00           O  
HETATM   23  N2  UNL     1      -3.724  -1.460   0.858  1.00  0.00           N  
HETATM   24  C17 UNL     1      -4.463  -1.682   2.077  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.888  -1.388   1.659  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.880  -1.220   0.155  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.550  -1.895  -0.210  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.839  -3.376  -0.188  1.00  0.00           C  
HETATM   29  O5  UNL     1      -4.343  -4.167   0.643  1.00  0.00           O  
HETATM   30  O6  UNL     1      -5.699  -3.932  -1.129  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.818   5.730   0.222  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.289   6.194  -0.362  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.973   3.897   1.140  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.382   4.250   0.419  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.740   2.942  -0.996  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.158   3.245  -1.749  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.592   1.642   0.828  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.005   1.962   0.012  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.350   0.493  -1.208  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.809   0.858  -2.040  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.781  -1.450  -1.218  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.337  -0.136  -2.908  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.837  -2.183  -1.318  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.720  -0.444  -1.636  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.201  -0.119   0.851  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.385  -1.879   1.074  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.722  -1.735   0.214  1.00  0.00           H  
HETATM   48  H18 UNL     1       4.487  -0.720   1.682  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.269   1.296   0.363  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.527   0.362  -1.198  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.065   1.657   1.910  1.00  0.00           H  
HETATM   52  H22 UNL     1       8.450   1.714   2.238  1.00  0.00           H  
HETATM   53  H23 UNL     1      10.008   0.574   0.728  1.00  0.00           H  
HETATM   54  H24 UNL     1       9.119  -0.667  -1.183  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.689  -0.753  -1.557  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.132  -0.983   2.889  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.341  -2.731   2.411  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.179  -0.434   2.118  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.575  -2.218   1.920  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.711  -1.734  -0.340  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.787  -0.160  -0.143  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.231  -1.600  -1.231  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.225  -4.761  -0.992  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   21   41
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   16   20
CONECT   16   17   51
CONECT   17   18   18   52
CONECT   18   19   53
CONECT   19   20   20   54
CONECT   20   55
CONECT   21   22   22   23
CONECT   23   24   27
CONECT   24   25   56   57
CONECT   25   26   58   59
CONECT   26   27   60   61
CONECT   27   28   62
CONECT   28   29   29   30
CONECT   30   63
END

HMDB0249825
     RDKit          3D
Ceronapril
 63 64  0  0  0  0  0  0  0  0999 V2000
   -3.3833    4.1915   -2.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    3.7267   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.3462   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    1.7753    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.5893    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    0.5742    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.6391    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    1.0253   -0.1586 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.4484    0.2858   -1.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    2.7050   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.5175    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.2792   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    0.9806    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -0.4866    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.7723    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -1.1205    1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778   -1.3817    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996   -1.2903    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   -0.9436   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -0.6890   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.7902    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.4205    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110   -1.5650   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.3581   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -1.8218   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -2.9836    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -2.9397    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -3.9612   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -3.6057   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -5.3106   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    5.0645   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    4.2647   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    4.4301   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    3.6673   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    1.7374   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    2.4786   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    0.8877    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918    2.5924    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.1611    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.5819    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.7873   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    3.1253    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.5548    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    0.6849    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    1.0918   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.3887   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    1.3357    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    1.5336   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -0.7217   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -1.0892    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577   -1.1809    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -1.6535    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0082   -1.4982    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167   -0.8819   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.4181   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -0.3410   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -2.0598   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -0.9944   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972   -2.1100   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271   -3.9071   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -2.8647    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -3.0730    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -5.6601   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 15  1  0
 27 23  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(6-Amino-2-((hydroxy(4-phenylbutyl)phosphinyl)oxy)-1-oxohexyl)proline	MeSH
Ceronapril	MeSH

Chemical Formula

C₂₁H₃₃N₂O₆P

Average Molecular Weight

440.477

Monoisotopic Molecular Weight

440.207623789

IUPAC Name

1-(6-amino-2-{[hydroxy(4-phenylbutyl)phosphoryl]oxy}hexanoyl)pyrrolidine-2-carboxylic acid

Traditional Name

1-(6-amino-2-{[hydroxy(4-phenylbutyl)phosphoryl]oxy}hexanoyl)pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(OP(O)(=O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)

InChI Key

IFYLTXNCFVRALQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Proline or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Monocyclic benzene moiety
Monosaccharide
Phosphonic acid ester
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Organophosphonic acid
Organophosphonic acid derivative
Amino acid
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Amine
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.38	ALOGPS
logP	0.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	113.23 m³·mol⁻¹	ChemAxon
Polarizability	46.14 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]+	195.874	30932474
DeepCCS	[M-H]-	193.428	30932474
DeepCCS	[M-2H]-	227.807	30932474
DeepCCS	[M+Na]+	203.704	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.8	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceranapril,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(O)CCCCC1=CC=CC=C1	3572.4	Semi standard non polar	33892256
Ceranapril,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(O)CCCCC1=CC=CC=C1	3275.9	Standard non polar	33892256
Ceranapril,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(O)CCCCC1=CC=CC=C1	5368.9	Standard polar	33892256
Ceranapril,1TMS,isomer #2	C[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN)C(=O)N1CCCC1C(=O)O	3594.5	Semi standard non polar	33892256
Ceranapril,1TMS,isomer #2	C[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN)C(=O)N1CCCC1C(=O)O	3343.4	Standard non polar	33892256
Ceranapril,1TMS,isomer #2	C[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN)C(=O)N1CCCC1C(=O)O	5056.9	Standard polar	33892256
Ceranapril,1TMS,isomer #3	C[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O	3740.8	Semi standard non polar	33892256
Ceranapril,1TMS,isomer #3	C[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O	3401.3	Standard non polar	33892256
Ceranapril,1TMS,isomer #3	C[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O	5152.8	Standard polar	33892256
Ceranapril,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C	3489.0	Semi standard non polar	33892256
Ceranapril,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C	3339.1	Standard non polar	33892256
Ceranapril,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C	4700.7	Standard polar	33892256
Ceranapril,2TMS,isomer #2	C[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3594.6	Semi standard non polar	33892256
Ceranapril,2TMS,isomer #2	C[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3425.4	Standard non polar	33892256
Ceranapril,2TMS,isomer #2	C[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4708.6	Standard polar	33892256
Ceranapril,2TMS,isomer #3	C[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3641.2	Semi standard non polar	33892256
Ceranapril,2TMS,isomer #3	C[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3482.0	Standard non polar	33892256
Ceranapril,2TMS,isomer #3	C[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	4433.7	Standard polar	33892256
Ceranapril,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	3800.0	Semi standard non polar	33892256
Ceranapril,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	3504.4	Standard non polar	33892256
Ceranapril,2TMS,isomer #4	C[Si](C)(C)N(CCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C	4940.7	Standard polar	33892256
Ceranapril,3TMS,isomer #1	C[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3542.7	Semi standard non polar	33892256
Ceranapril,3TMS,isomer #1	C[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	3475.2	Standard non polar	33892256
Ceranapril,3TMS,isomer #1	C[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C	4076.5	Standard polar	33892256
Ceranapril,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(O)CCCCC1=CC=CC=C1	3707.9	Semi standard non polar	33892256
Ceranapril,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(O)CCCCC1=CC=CC=C1	3529.6	Standard non polar	33892256
Ceranapril,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(O)CCCCC1=CC=CC=C1	4494.5	Standard polar	33892256
Ceranapril,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3729.0	Semi standard non polar	33892256
Ceranapril,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	3567.3	Standard non polar	33892256
Ceranapril,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N1CCCC1C(=O)O	4283.0	Standard polar	33892256
Ceranapril,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C	3667.8	Semi standard non polar	33892256
Ceranapril,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C	3563.8	Standard non polar	33892256
Ceranapril,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C	3951.8	Standard polar	33892256
Ceranapril,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(O)CCCCC1=CC=CC=C1	3840.2	Semi standard non polar	33892256
Ceranapril,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(O)CCCCC1=CC=CC=C1	3464.3	Standard non polar	33892256
Ceranapril,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(O)CCCCC1=CC=CC=C1	5339.6	Standard polar	33892256
Ceranapril,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN)C(=O)N1CCCC1C(=O)O	3832.8	Semi standard non polar	33892256
Ceranapril,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN)C(=O)N1CCCC1C(=O)O	3512.4	Standard non polar	33892256
Ceranapril,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN)C(=O)N1CCCC1C(=O)O	5088.8	Standard polar	33892256
Ceranapril,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O	3974.2	Semi standard non polar	33892256
Ceranapril,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O	3572.2	Standard non polar	33892256
Ceranapril,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O	5133.3	Standard polar	33892256
Ceranapril,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3960.0	Semi standard non polar	33892256
Ceranapril,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3670.7	Standard non polar	33892256
Ceranapril,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4712.0	Standard polar	33892256
Ceranapril,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	4077.9	Semi standard non polar	33892256
Ceranapril,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3783.0	Standard non polar	33892256
Ceranapril,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	4724.2	Standard polar	33892256
Ceranapril,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	4132.5	Semi standard non polar	33892256
Ceranapril,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	3810.7	Standard non polar	33892256
Ceranapril,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	4526.8	Standard polar	33892256
Ceranapril,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	4250.1	Semi standard non polar	33892256
Ceranapril,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	3843.9	Standard non polar	33892256
Ceranapril,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCC(OP(=O)(O)CCCCC1=CC=CC=C1)C(=O)N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	4883.5	Standard polar	33892256
Ceranapril,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	4237.5	Semi standard non polar	33892256
Ceranapril,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	3959.7	Standard non polar	33892256
Ceranapril,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	4232.7	Standard polar	33892256
Ceranapril,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OP(=O)(O)CCCCC1=CC=CC=C1	4383.4	Semi standard non polar	33892256
Ceranapril,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OP(=O)(O)CCCCC1=CC=CC=C1	4023.0	Standard non polar	33892256
Ceranapril,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OP(=O)(O)CCCCC1=CC=CC=C1	4509.1	Standard polar	33892256
Ceranapril,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	4424.9	Semi standard non polar	33892256
Ceranapril,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	4023.1	Standard non polar	33892256
Ceranapril,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCCC1=CC=CC=C1)OC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)O	4381.7	Standard polar	33892256
Ceranapril,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4560.3	Semi standard non polar	33892256
Ceranapril,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4153.4	Standard non polar	33892256
Ceranapril,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1C(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OP(=O)(CCCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4128.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceranapril GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9123000000-3d37f4a6ca32cc99af6d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceranapril GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceranapril 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 - Ceranapril 10V, Positive-QTOF	splash10-0006-0100900000-12325d761438fb5b709a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceranapril 20V, Positive-QTOF	splash10-00r7-2744900000-e6fc6d05ae6f3019f866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceranapril 40V, Positive-QTOF	splash10-00lv-9610000000-52b2e909e21a996d7b96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceranapril 10V, Negative-QTOF	splash10-000j-0420900000-a1f93fca77a4563ffecc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceranapril 20V, Negative-QTOF	splash10-01p9-2533900000-543533fb0bd28dddab22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceranapril 40V, Negative-QTOF	splash10-01ow-9520000000-e73e76aa505ed69e6f2a	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

54521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60472

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 Ceranapril (HMDB0249824)

MOL for HMDB0249824 (Ceranapril)

3D MOL for HMDB0249824 (Ceranapril)

3D SDF for HMDB0249824 (Ceranapril)

3D-SDF for HMDB0249824 (Ceranapril)

PDB for HMDB0249824 (Ceranapril)

3D PDB for HMDB0249824 (Ceranapril)

SMILES for HMDB0249824 (Ceranapril)

INCHI for HMDB0249824 (Ceranapril)

Structure for HMDB0249824 (Ceranapril)

3D Structure for HMDB0249824 (Ceranapril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra