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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:35:43 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259747

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Valeryl 4-hydroxy valsartan

Description

2-(1-hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoic acid 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 very few articles have been published on 2-(1-hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Valeryl 4-hydroxy valsartan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Valeryl 4-hydroxy valsartan 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


  Mrv1652309122100362D          

 39 41  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1081   -8.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -8.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -7.5019    0.0000 N   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
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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
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 29 30  2  0  0  0  0
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 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0259747
     RDKit          3D
valeryl 4-hydroxy valsartan
 76 78  0  0  0  0  0  0  0  0999 V2000
   -0.9414    3.8465    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    4.2065    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.9889    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    2.4668    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.2532   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.9333   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.4942   -1.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    0.9802   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.5533   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.3568   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.0282    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.1165    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -0.5195    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1432   -0.8526    4.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2859   -0.9068    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4295   -1.3647   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -1.7224   -1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -1.7591    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -2.3940    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -1.4829    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.2609    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.1497   -3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.7614   -3.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -1.2375   -4.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.6746   -5.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8030    0.9393   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    2.2724   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    1.6714    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.1392    4.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5652   -0.5858    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6139   -1.4975    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570   -2.9594    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -2.8256    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.4968   -3.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.3670   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    1.8255   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.9075   -4.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3755    0.0180   -5.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
M  END


  Mrv1652309122100362D          

 39 41  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6956   -8.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -7.5019    0.0000 N   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
    1.5914   -6.8006    0.0000 O   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
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259747

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)CO)(C(O)=O)C(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N5O5/c1-4-6-12-25(36)29(28(38)39,20(3)19-35)34(26(37)13-7-5-2)18-21-14-16-22(17-15-21)23-10-8-9-11-24(23)27-30-32-33-31-27/h8-11,14-17,20,35H,4-7,12-13,18-19H2,1-3H3,(H,38,39)(H,30,31,32,33)

> <INCHI_KEY>
JXPAKNRYZWHNII-UHFFFAOYSA-N

> <FORMULA>
C29H37N5O5

> <MOLECULAR_WEIGHT>
535.645

> <EXACT_MASS>
535.279469311

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.89342852923451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
5.493367559333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.299440614456172

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.063295279631081

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47478683105676855

> <JCHEM_POLAR_SURFACE_AREA>
149.36999999999998

> <JCHEM_REFRACTIVITY>
160.18270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259747
     RDKit          3D
valeryl 4-hydroxy valsartan
 76 78  0  0  0  0  0  0  0  0999 V2000
   -0.9414    3.8465    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    4.2065    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.9889    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    2.4668    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.2532   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.9333   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.4942   -1.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    0.9802   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.5533   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.3568   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.0282    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.1165    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -0.5195    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -0.4799    3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -0.8526    4.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.2808    4.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -1.3292    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -0.9464    2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -1.0100    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350   -1.4062    0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -1.3952   -1.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.9906   -1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.7566   -0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.9068    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.5664    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.6277   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.5573   -2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.7234   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.2046   -2.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -1.3647   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -1.7224   -1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -1.7591    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -2.3940    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -1.4829    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.2609    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.1497   -3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.7614   -3.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -1.2375   -4.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.6746   -5.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    3.9167    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    2.8178    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.5395    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    4.9771    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    4.6700    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.2414    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    3.2876    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    3.2590   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    2.2921    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    2.1351   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    0.9393   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    2.2724   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    1.6714    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.1392    4.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -0.8238    5.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.5895    4.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911   -1.6656    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -0.8851   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -1.8322    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.2196    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.3618   -3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.9989    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -2.5791    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -3.4005    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -2.5797    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652   -0.5858    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -1.0869   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139   -1.4975    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570   -2.9594    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -2.8256    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.4968   -3.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.3670   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    1.8255   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.9075   -4.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -2.0230   -4.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.7349   -4.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    0.0180   -5.8959 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  2  0
  5  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
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 25  9  1  0
 18 13  1  0
 23 19  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 11 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 29 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897 -10.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -11.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357 -10.574   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.413 -11.907   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.437  -7.906   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.977  -7.906   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -6.573   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -12.320   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      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.175 -16.162   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       7.668 -16.482   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       6.898 -15.148   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       7.929 -14.004   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.971 -12.694   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12   15                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   15   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0259747
HETATM    1  C1  UNL     1      -0.941   3.846   2.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.104   4.206   1.756  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.602   2.989   1.011  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.460   2.467   0.170  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.845   1.253  -0.593  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.038   0.933  -0.533  1.00  0.00           O  
HETATM    7  N1  UNL     1      -0.913   0.494  -1.350  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.418   0.980  -1.334  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.386   0.553  -0.369  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.519   1.357  -0.189  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.503   1.028   0.710  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.402  -0.117   1.471  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.409  -0.520   2.438  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.181  -0.480   3.816  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.143  -0.853   4.719  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.375  -1.281   4.277  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.624  -1.329   2.930  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.634  -0.946   2.005  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.913  -1.010   0.583  1.00  0.00           C  
HETATM   20  N2  UNL     1       7.135  -1.406   0.110  1.00  0.00           N  
HETATM   21  N3  UNL     1       7.165  -1.395  -1.190  1.00  0.00           N  
HETATM   22  N4  UNL     1       5.958  -0.991  -1.568  1.00  0.00           N  
HETATM   23  N5  UNL     1       5.198  -0.757  -0.500  1.00  0.00           N  
HETATM   24  C18 UNL     1       2.286  -0.907   1.293  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.300  -0.566   0.384  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.443  -0.628  -2.102  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.386  -1.557  -2.603  1.00  0.00           C  
HETATM   28  O2  UNL     1      -0.724  -2.723  -2.932  1.00  0.00           O  
HETATM   29  O3  UNL     1       0.916  -1.205  -2.722  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.430  -1.365  -1.284  1.00  0.00           C  
HETATM   31  O4  UNL     1      -3.506  -1.722  -1.825  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.321  -1.759   0.124  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.533  -2.394   0.720  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.709  -1.483   0.714  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.864  -2.261   1.349  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.092  -0.150  -3.386  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.245   0.761  -3.298  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.353  -1.238  -4.366  1.00  0.00           C  
HETATM   39  O5  UNL     1      -2.986  -0.675  -5.522  1.00  0.00           O  
HETATM   40  H1  UNL     1       0.040   3.917   2.148  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.026   2.818   3.072  1.00  0.00           H  
HETATM   42  H3  UNL     1      -0.901   4.540   3.527  1.00  0.00           H  
HETATM   43  H4  UNL     1      -1.712   4.977   1.046  1.00  0.00           H  
HETATM   44  H5  UNL     1      -2.875   4.670   2.396  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.919   2.241   1.759  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.474   3.288   0.396  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.172   3.259  -0.582  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.603   2.292   0.811  1.00  0.00           H  
HETATM   49  H10 UNL     1       0.324   2.135  -1.246  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.803   0.939  -2.410  1.00  0.00           H  
HETATM   51  H12 UNL     1       2.656   2.272  -0.759  1.00  0.00           H  
HETATM   52  H13 UNL     1       4.384   1.671   0.837  1.00  0.00           H  
HETATM   53  H14 UNL     1       3.203  -0.139   4.129  1.00  0.00           H  
HETATM   54  H15 UNL     1       4.973  -0.824   5.781  1.00  0.00           H  
HETATM   55  H16 UNL     1       7.177  -1.590   4.957  1.00  0.00           H  
HETATM   56  H17 UNL     1       7.591  -1.666   2.588  1.00  0.00           H  
HETATM   57  H18 UNL     1       5.688  -0.885  -2.564  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.168  -1.832   1.884  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.429  -1.220   0.260  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.545  -1.362  -3.476  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.941  -0.999   0.828  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.502  -2.579   0.218  1.00  0.00           H  
HETATM   63  H24 UNL     1      -3.751  -3.400   0.309  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.290  -2.580   1.807  1.00  0.00           H  
HETATM   65  H26 UNL     1      -4.565  -0.586   1.372  1.00  0.00           H  
HETATM   66  H27 UNL     1      -5.004  -1.087  -0.260  1.00  0.00           H  
HETATM   67  H28 UNL     1      -6.614  -1.497   1.676  1.00  0.00           H  
HETATM   68  H29 UNL     1      -6.257  -2.959   0.595  1.00  0.00           H  
HETATM   69  H30 UNL     1      -5.474  -2.826   2.206  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.269   0.497  -3.906  1.00  0.00           H  
HETATM   71  H32 UNL     1      -4.167   0.367  -2.853  1.00  0.00           H  
HETATM   72  H33 UNL     1      -3.010   1.826  -3.025  1.00  0.00           H  
HETATM   73  H34 UNL     1      -3.570   0.907  -4.400  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.041  -2.023  -4.034  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.436  -1.735  -4.767  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.375   0.018  -5.896  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9   49   50
CONECT    9   10   10   25
CONECT   10   11   51
CONECT   11   12   12   52
CONECT   12   13   24
CONECT   13   14   14   18
CONECT   14   15   53
CONECT   15   16   16   54
CONECT   16   17   55
CONECT   17   18   18   56
CONECT   18   19
CONECT   19   20   23   23
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   57
CONECT   24   25   25   58
CONECT   25   59
CONECT   26   27   30   36
CONECT   27   28   28   29
CONECT   29   60
CONECT   30   31   31   32
CONECT   32   33   61   62
CONECT   33   34   63   64
CONECT   34   35   65   66
CONECT   35   67   68   69
CONECT   36   37   38   70
CONECT   37   71   72   73
CONECT   38   39   74   75
CONECT   39   76
END

HMDB0259747
     RDKit          3D
valeryl 4-hydroxy valsartan
 76 78  0  0  0  0  0  0  0  0999 V2000
   -0.9414    3.8465    2.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    4.2065    1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    2.9889    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    2.4668    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.2532   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.9333   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.4942   -1.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    0.9802   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.5533   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.3568   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.0282    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.1165    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -0.5195    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -0.4799    3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -0.8526    4.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -1.2808    4.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -1.3292    2.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -0.9464    2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -1.0100    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350   -1.4062    0.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -1.3952   -1.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.9906   -1.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.7566   -0.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.9068    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -0.5664    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.6277   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.5573   -2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.7234   -2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.2046   -2.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -1.3647   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -1.7224   -1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -1.7591    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329   -2.3940    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086   -1.4829    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.2609    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -0.1497   -3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.7614   -3.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -1.2375   -4.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.6746   -5.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    3.9167    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    2.8178    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.5395    3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    4.9771    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751    4.6700    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.2414    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    3.2876    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    3.2590   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    2.2921    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    2.1351   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    0.9393   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    2.2724   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    1.6714    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.1392    4.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -0.8238    5.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.5895    4.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911   -1.6656    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -0.8851   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -1.8322    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.2196    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.3618   -3.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.9989    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -2.5791    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -3.4005    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -2.5797    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652   -0.5858    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -1.0869   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6139   -1.4975    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570   -2.9594    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -2.8256    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.4968   -3.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.3670   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    1.8255   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.9075   -4.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -2.0230   -4.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.7349   -4.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    0.0180   -5.8959 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  2  0
  5  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
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 25  9  1  0
 18 13  1  0
 23 19  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 11 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 29 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoate	Generator

Chemical Formula

C₂₉H₃₇N₅O₅

Average Molecular Weight

535.645

Monoisotopic Molecular Weight

535.279469311

IUPAC Name

2-(1-hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoic acid

Traditional Name

2-(1-hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)CO)(C(O)=O)C(=O)CCCC

InChI Identifier

InChI=1S/C29H37N5O5/c1-4-6-12-25(36)29(28(38)39,20(3)19-35)34(26(37)13-7-5-2)18-21-14-16-22(17-15-21)23-10-8-9-11-24(23)27-30-32-33-31-27/h8-11,14-17,20,35H,4-7,12-13,18-19H2,1-3H3,(H,38,39)(H,30,31,32,33)

InChI Key

JXPAKNRYZWHNII-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

Acyl-homoserine
N-acyl-alpha-amino acid
Biphenyl
Phenyltetrazole
Medium-chain keto acid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Beta-keto acid
Amino fatty acid
Fatty acyl
Benzenoid
N-acyl-amine
Keto acid
Beta-hydroxy ketone
Monocyclic benzene moiety
Heteroaromatic compound
Tetrazole
Tertiary carboxylic acid amide
Azole
Ketone
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	3.38	ALOGPS
logP	5.49	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	149.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	160.18 m³·mol⁻¹	ChemAxon
Polarizability	57.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	226.93	32859911
AllCCS	[M+H-H2O]+	225.479	32859911
AllCCS	[M+Na]+	228.616	32859911
AllCCS	[M+NH4]+	228.244	32859911
AllCCS	[M-H]-	216.479	32859911
AllCCS	[M+Na-2H]-	218.63	32859911
AllCCS	[M+HCOO]-	221.133	32859911
DeepCCS	[M+H]+	220.031	30932474
DeepCCS	[M-H]-	217.635	30932474
DeepCCS	[M-2H]-	250.527	30932474
DeepCCS	[M+Na]+	225.943	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
valeryl 4-hydroxy valsartan	CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)CO)(C(O)=O)C(=O)CCCC	4514.6	Standard polar	33892256
valeryl 4-hydroxy valsartan	CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)CO)(C(O)=O)C(=O)CCCC	3296.5	Standard non polar	33892256
valeryl 4-hydroxy valsartan	CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)CO)(C(O)=O)C(=O)CCCC	4092.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
valeryl 4-hydroxy valsartan,3TMS,isomer #1	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1)C(=O)CCCC	4095.3	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #1	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1)C(=O)CCCC	3854.5	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #1	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1)C(=O)CCCC	5195.7	Standard polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #2	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(C(=O)CCCC)(C(=O)O[Si](C)(C)C)C(C)CO[Si](C)(C)C	4191.0	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #2	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(C(=O)CCCC)(C(=O)O[Si](C)(C)C)C(C)CO[Si](C)(C)C	4056.5	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #2	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(C(=O)CCCC)(C(=O)O[Si](C)(C)C)C(C)CO[Si](C)(C)C	5092.6	Standard polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #3	CCCC=C(O[Si](C)(C)C)C(C(=O)O)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	4264.0	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #3	CCCC=C(O[Si](C)(C)C)C(C(=O)O)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	4003.1	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #3	CCCC=C(O[Si](C)(C)C)C(C(=O)O)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	5301.3	Standard polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #4	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	4218.3	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #4	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	3981.7	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TMS,isomer #4	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	5278.8	Standard polar	33892256
valeryl 4-hydroxy valsartan,4TMS,isomer #1	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	4260.1	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,4TMS,isomer #1	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	3973.6	Standard non polar	33892256
valeryl 4-hydroxy valsartan,4TMS,isomer #1	CCCC=C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)(C(C)CO[Si](C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(=O)CCCC	4957.8	Standard polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #1	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1)C(=O)CCCC	4564.5	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #1	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1)C(=O)CCCC	4444.0	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #1	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)(C(C)CO[Si](C)(C)C(C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1)C(=O)CCCC	5195.8	Standard polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #2	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(C(=O)CCCC)(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CO[Si](C)(C)C(C)(C)C	4630.7	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #2	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(C(=O)CCCC)(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CO[Si](C)(C)C(C)(C)C	4641.1	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #2	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(C(=O)CCCC)(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CO[Si](C)(C)C(C)(C)C	5097.9	Standard polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #3	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)(C(C)CO[Si](C)(C)C(C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(=O)CCCC	4694.4	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #3	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)(C(C)CO[Si](C)(C)C(C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(=O)CCCC	4559.1	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #3	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)(C(C)CO[Si](C)(C)C(C)(C)C)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(=O)CCCC	5296.1	Standard polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #4	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)(C(C)CO)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(=O)CCCC	4664.3	Semi standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #4	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)(C(C)CO)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(=O)CCCC	4563.9	Standard non polar	33892256
valeryl 4-hydroxy valsartan,3TBDMS,isomer #4	CCCC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)(C(C)CO)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(=O)CCCC	5277.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeryl 4-hydroxy valsartan GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Valeryl 4-hydroxy valsartan (HMDB0259747)

MOL for HMDB0259747 (Valeryl 4-hydroxy valsartan)

3D MOL for HMDB0259747 (Valeryl 4-hydroxy valsartan)

3D SDF for HMDB0259747 (Valeryl 4-hydroxy valsartan)

3D-SDF for HMDB0259747 (Valeryl 4-hydroxy valsartan)

PDB for HMDB0259747 (Valeryl 4-hydroxy valsartan)

3D PDB for HMDB0259747 (Valeryl 4-hydroxy valsartan)

SMILES for HMDB0259747 (Valeryl 4-hydroxy valsartan)

INCHI for HMDB0259747 (Valeryl 4-hydroxy valsartan)

Structure for HMDB0259747 (Valeryl 4-hydroxy valsartan)

3D Structure for HMDB0259747 (Valeryl 4-hydroxy valsartan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra