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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2)transporters (2) Show 4 proteins XML

enzymes (2)transporters (2) Show 4 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:12 UTC

Update Date

2021-09-14 15:16:19 UTC

HMDB ID

HMDB0013848

Secondary Accession Numbers

HMDB13848

Metabolite Identification

Common Name

4-Hydroxyvalsartan

Description

4-Hydroxyvalsartan belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 4-Hydroxyvalsartan is a metabolite of Valsartan. 4-Hydroxyvalsartan is an extremely weak basic (essentially neutral) compound (based on its pKa). A carbon atom of the biphenyl moiety is boned to a carbon or the nitrogen atom of the tetrazole moiety. 4-Hydroxyvalsartan is only found in individuals that have used or taken Valsartan. These are organic compounds containing a biphenyl attached to a tetrazole.

Structure

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


  Mrv0541 06191310202D          

 33 35  0  0  0  0            999 V2000
    9.2875   -2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2289   -5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076   -6.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -7.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875   -2.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5471   -6.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -4.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7154   -2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7154   -2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -7.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1433   -2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1433   -2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8518   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -8.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  1  0  0  0
 12  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
 25  7  2  0  0  0  0
 14  8  2  0  0  0  0
 16  8  1  0  0  0  0
 11  9  1  0  0  0  0
 20  9  1  0  0  0  0
 10 13  1  0  0  0  0
 26 10  2  0  0  0  0
 15 11  2  0  0  0  0
 21 11  1  0  0  0  0
 19 12  1  0  0  0  0
 13 17  2  0  0  0  0
 18 13  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 29 20  1  0  0  0  0
 30 20  1  0  0  0  0
 28 24  1  0  0  0  0
 25 33  1  0  0  0  0
 32 26  1  0  0  0  0
 27 28  1  0  0  0  0
 31 28  1  0  0  0  0
 33 32  2  0  0  0  0
M  END

HMDB0013848
     RDKit          3D
4-Hydroxyvalsartan
 62 64  0  0  0  0  0  0  0  0999 V2000
   -4.3219   -4.4673    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -3.7480    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -4.0327   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -2.2899    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -1.4285   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.0199    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.2540    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    1.0509   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.8463   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.6663   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    1.0255   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8611   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.3398    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    0.1656    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    0.9411    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.8189    2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -0.0790    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -0.8413    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -0.7275    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.5757   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.6608   -1.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -2.5716   -2.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -3.0733   -2.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -2.4778   -1.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.0101    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.1456    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    2.4022   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0505    2.6311    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    3.7849    1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.6516    2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    2.7722   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    4.1706   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    2.7289   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -4.4390    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -3.8192    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -5.4759    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -4.0819    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.9822   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.9540    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.1164    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.8008   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.5057   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -0.0583   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.7385   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.4320   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.1638   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    1.6402    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938    1.4450    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323   -0.1495    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -1.5505    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -2.6679   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.4308    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.1577    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136    3.1416   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.6554    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389    2.0440   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    4.1621    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    4.7811   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    4.6007   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    3.1267   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    1.6846   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    3.3204   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 13 25  1  0
 25 26  2  0
  8 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 26 10  1  0
 19 14  1  0
 24 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  6
 30 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
M  END


  Mrv0541 06191310202D          

 33 35  0  0  0  0            999 V2000
    9.2875   -2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2289   -5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076   -6.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -7.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875   -2.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5471   -6.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -4.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962   -0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7154   -2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7154   -2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -4.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4240   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -7.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1433   -2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1433   -2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8518   -3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -7.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -8.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  1  0  0  0
 12  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
 25  7  2  0  0  0  0
 14  8  2  0  0  0  0
 16  8  1  0  0  0  0
 11  9  1  0  0  0  0
 20  9  1  0  0  0  0
 10 13  1  0  0  0  0
 26 10  2  0  0  0  0
 15 11  2  0  0  0  0
 21 11  1  0  0  0  0
 19 12  1  0  0  0  0
 13 17  2  0  0  0  0
 18 13  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 29 20  1  0  0  0  0
 30 20  1  0  0  0  0
 28 24  1  0  0  0  0
 25 33  1  0  0  0  0
 32 26  1  0  0  0  0
 27 28  1  0  0  0  0
 31 28  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013848

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1

> <INCHI_KEY>
ICSQZMPILLPFKC-XLDIYJRPSA-N

> <FORMULA>
C24H29N5O4

> <MOLECULAR_WEIGHT>
451.5182

> <EXACT_MASS>
451.221954441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61181828570887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
3.1285660476666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.54191790019117

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.939723357916198

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16919915510109174

> <JCHEM_POLAR_SURFACE_AREA>
132.3

> <JCHEM_REFRACTIVITY>
136.5198

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013848
     RDKit          3D
4-Hydroxyvalsartan
 62 64  0  0  0  0  0  0  0  0999 V2000
   -4.3219   -4.4673    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -3.7480    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -4.0327   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -2.2899    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -1.4285   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.0199    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.2540    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    1.0509   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.8463   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.6663   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    1.0255   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8611   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.3398    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    0.1656    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    0.9411    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.8189    2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -0.0790    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -0.8413    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -0.7275    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.5757   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.6608   -1.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -2.5716   -2.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -3.0733   -2.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -2.4778   -1.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.0101    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.1456    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    2.4022   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0505    2.6311    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    3.7849    1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.6516    2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    2.7722   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    4.1706   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    2.7289   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -4.4390    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -3.8192    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -5.4759    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -4.0819    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.9822   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.9540    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.1164    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.8008   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.5057   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -0.0583   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.7385   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.4320   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.1638   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    1.6402    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938    1.4450    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323   -0.1495    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -1.5505    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -2.6679   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.4308    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.1577    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136    3.1416   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.6554    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389    2.0440   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    4.1621    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    4.7811   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    4.6007   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    3.1267   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    1.6846   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    3.3204   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 13 25  1  0
 25 26  2  0
  8 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 26 10  1  0
 19 14  1  0
 24 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  6
 30 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  N   UNK     0      17.337  -5.378   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.620 -12.268   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      20.634 -10.768   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      19.094 -10.768   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      21.108 -12.268   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      19.923 -13.117   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      17.297 -13.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.660  -6.148   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.337  -3.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.955 -12.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.660  -3.068   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.974  -6.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.955 -10.748   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.660  -7.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      18.660  -1.548   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.002  -5.378   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.297  -9.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.632  -9.958   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.955  -7.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.014  -3.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.002  -3.838   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.632  -8.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.297  -8.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.325  -6.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.297 -14.618   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.632 -13.098   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.667  -3.838   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.667  -5.378   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.711  -3.858   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.014  -1.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.990  -6.148   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.632 -14.618   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.955 -15.388   0.000  0.00  0.00           C+0
CONECT    1    8    9   12                                                  
CONECT    2    7    4    6                                                  
CONECT    3    4    5                                                       
CONECT    4    2    3                                                       
CONECT    5    3    6                                                       
CONECT    6    2    5                                                       
CONECT    7    2   10   25                                                  
CONECT    8    1   14   16                                                  
CONECT    9    1   11   20                                                  
CONECT   10    7   13   26                                                  
CONECT   11    9   15   21                                                  
CONECT   12    1   19                                                       
CONECT   13   10   17   18                                                  
CONECT   14    8                                                            
CONECT   15   11                                                            
CONECT   16    8   24                                                       
CONECT   17   13   23                                                       
CONECT   18   13   22                                                       
CONECT   19   12   22   23                                                  
CONECT   20    9   29   30                                                  
CONECT   21   11                                                            
CONECT   22   18   19                                                       
CONECT   23   17   19                                                       
CONECT   24   16   28                                                       
CONECT   25    7   33                                                       
CONECT   26   10   32                                                       
CONECT   27   28                                                            
CONECT   28   24   27   31                                                  
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   28                                                            
CONECT   32   26   33                                                       
CONECT   33   25   32                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0013848
HETATM    1  C1  UNL     1      -4.322  -4.467   1.122  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.293  -3.748   0.255  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.444  -4.033  -1.078  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.405  -2.290   0.566  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.443  -1.429  -0.222  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.631  -0.020   0.154  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.498   0.254   1.031  1.00  0.00           O  
HETATM    8  N1  UNL     1      -1.889   1.051  -0.419  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.868   0.846  -1.412  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.481   0.666  -0.857  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.576   1.025  -1.606  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.849   0.861  -1.101  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.083   0.340   0.154  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.395   0.166   0.704  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.791   0.941   1.800  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.040   0.819   2.362  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.962  -0.079   1.866  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.575  -0.841   0.790  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.315  -0.727   0.214  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.950  -1.576  -0.928  1.00  0.00           C  
HETATM   21  N2  UNL     1       3.808  -1.661  -1.613  1.00  0.00           N  
HETATM   22  N3  UNL     1       3.930  -2.572  -2.565  1.00  0.00           N  
HETATM   23  N4  UNL     1       5.142  -3.073  -2.497  1.00  0.00           N  
HETATM   24  N5  UNL     1       5.784  -2.478  -1.502  1.00  0.00           N  
HETATM   25  C18 UNL     1       1.959  -0.010   0.879  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.670   0.146   0.392  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.176   2.402  -0.010  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.050   2.631   1.448  1.00  0.00           C  
HETATM   29  O3  UNL     1      -2.261   3.785   1.948  1.00  0.00           O  
HETATM   30  O4  UNL     1      -1.706   1.652   2.364  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.582   2.772  -0.495  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.890   4.171  -0.076  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.499   2.729  -2.021  1.00  0.00           C  
HETATM   34  H1  UNL     1      -3.954  -4.439   2.168  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.243  -3.819   1.121  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.554  -5.476   0.754  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.303  -4.082   0.638  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.585  -3.982  -1.568  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.449  -1.954   0.313  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.243  -2.116   1.654  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.413  -1.801  -0.174  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.724  -1.506  -1.316  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.074  -0.058  -2.036  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.869   1.739  -2.098  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.420   1.432  -2.584  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.676   1.164  -1.743  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.047   1.640   2.171  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.294   1.445   3.209  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.932  -0.149   2.331  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.280  -1.551   0.386  1.00  0.00           H  
HETATM   51  H18 UNL     1       6.752  -2.668  -1.213  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.039  -0.431   1.882  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.169  -0.158   1.030  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.514   3.142  -0.536  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.966   1.655   3.322  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.339   2.044  -0.206  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.341   4.162   0.939  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.976   4.781  -0.058  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.638   4.601  -0.776  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.435   3.127  -2.482  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.348   1.685  -2.365  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.655   3.320  -2.408  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    7    8
CONECT    8    9   27
CONECT    9   10   43   44
CONECT   10   11   11   26
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   14   25
CONECT   14   15   15   19
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18   49
CONECT   18   19   19   50
CONECT   19   20
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   51
CONECT   25   26   26   52
CONECT   26   53
CONECT   27   28   31   54
CONECT   28   29   29   30
CONECT   30   55
CONECT   31   32   33   56
CONECT   32   57   58   59
CONECT   33   60   61   62
END

HMDB0013848
     RDKit          3D
4-Hydroxyvalsartan
 62 64  0  0  0  0  0  0  0  0999 V2000
   -4.3219   -4.4673    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934   -3.7480    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -4.0327   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -2.2899    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430   -1.4285   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.0199    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.2540    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    1.0509   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.8463   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.6663   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    1.0255   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8611   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.3398    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    0.1656    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    0.9411    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.8189    2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -0.0790    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -0.8413    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -0.7275    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.5757   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.6608   -1.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -2.5716   -2.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   -3.0733   -2.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -2.4778   -1.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.0101    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.1456    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    2.4022   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0505    2.6311    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    3.7849    1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.6516    2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    2.7722   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    4.1706   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    2.7289   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -4.4390    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431   -3.8192    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -5.4759    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -4.0819    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.9822   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.9540    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.1164    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.8008   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.5057   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -0.0583   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.7385   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.4320   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.1638   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    1.6402    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938    1.4450    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323   -0.1495    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -1.5505    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -2.6679   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.4308    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -0.1577    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136    3.1416   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.6554    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389    2.0440   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    4.1621    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    4.7811   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    4.6007   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    3.1267   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    1.6846   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    3.3204   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 13 25  1  0
 25 26  2  0
  8 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 26 10  1  0
 19 14  1  0
 24 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  6
 30 55  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₄H₂₉N₅O₄

Average Molecular Weight

451.5182

Monoisotopic Molecular Weight

451.221954441

IUPAC Name

(2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O

InChI Identifier

InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1

InChI Key

ICSQZMPILLPFKC-XLDIYJRPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Biphenyl
Phenyltetrazole
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Tetrazole
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0013848)
Kidney (HMDB: HMDB0013848)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013848)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	2.02	ALOGPS
logP	3.13	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	136.52 m³·mol⁻¹	ChemAxon
Polarizability	47.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	208.562	31661259
DarkChem	[M-H]-	203.083	31661259
DeepCCS	[M+H]+	204.465	30932474
DeepCCS	[M-H]-	202.07	30932474
DeepCCS	[M-2H]-	235.048	30932474
DeepCCS	[M+Na]+	211.386	30932474
AllCCS	[M+H]+	210.9	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	212.8	32859911
AllCCS	[M+Na]+	213.3	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	208.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyvalsartan	CC(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O	4522.4	Standard polar	33892256
4-Hydroxyvalsartan	CC(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O	3270.9	Standard non polar	33892256
4-Hydroxyvalsartan	CC(O)CCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@@H](C(C)C)C(O)=O	3754.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyvalsartan,1TMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=N[NH]2)C=C1)[C@H](C(=O)O)C(C)C)O[Si](C)(C)C	3673.0	Semi standard non polar	33892256
4-Hydroxyvalsartan,1TMS,isomer #2	CC(O)CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=N[NH]2)C=C1)[C@H](C(=O)O[Si](C)(C)C)C(C)C	3624.7	Semi standard non polar	33892256
4-Hydroxyvalsartan,1TMS,isomer #3	CC(O)CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1)[C@H](C(=O)O)C(C)C	3824.3	Semi standard non polar	33892256
4-Hydroxyvalsartan,2TMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=N[NH]2)C=C1)[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	3628.4	Semi standard non polar	33892256
4-Hydroxyvalsartan,2TMS,isomer #2	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1)[C@H](C(=O)O)C(C)C)O[Si](C)(C)C	3786.7	Semi standard non polar	33892256
4-Hydroxyvalsartan,2TMS,isomer #3	CC(O)CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C)C(C)C	3776.0	Semi standard non polar	33892256
4-Hydroxyvalsartan,3TMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	3779.4	Semi standard non polar	33892256
4-Hydroxyvalsartan,3TMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	3614.9	Standard non polar	33892256
4-Hydroxyvalsartan,3TMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	4456.1	Standard polar	33892256
4-Hydroxyvalsartan,1TBDMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=N[NH]2)C=C1)[C@H](C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C	3849.6	Semi standard non polar	33892256
4-Hydroxyvalsartan,1TBDMS,isomer #2	CC(O)CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=N[NH]2)C=C1)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	3834.0	Semi standard non polar	33892256
4-Hydroxyvalsartan,1TBDMS,isomer #3	CC(O)CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1)[C@H](C(=O)O)C(C)C	3967.2	Semi standard non polar	33892256
4-Hydroxyvalsartan,2TBDMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=N[NH]2)C=C1)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C	3942.6	Semi standard non polar	33892256
4-Hydroxyvalsartan,2TBDMS,isomer #2	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1)[C@H](C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C	4109.9	Semi standard non polar	33892256
4-Hydroxyvalsartan,2TBDMS,isomer #3	CC(O)CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	4087.0	Semi standard non polar	33892256
4-Hydroxyvalsartan,3TBDMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C	4230.7	Semi standard non polar	33892256
4-Hydroxyvalsartan,3TBDMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C	4257.5	Standard non polar	33892256
4-Hydroxyvalsartan,3TBDMS,isomer #1	CC(CCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN=NN2[Si](C)(C)C(C)(C)C)C=C1)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C	4530.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyvalsartan GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4192300000-95389c126057ce193ac5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyvalsartan GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9101230000-8a2c579928e8abbfef42	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyvalsartan 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 - 4-Hydroxyvalsartan 10V, Positive-QTOF	splash10-0f8i-0032900000-090a3f00221357e7ad51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 20V, Positive-QTOF	splash10-000i-3198700000-08d3a5c412202f745eca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 40V, Positive-QTOF	splash10-000i-3293000000-6e0d1aa663fbf73da0a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 10V, Negative-QTOF	splash10-0zfr-0002900000-394299cf885ddb6ab69e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 20V, Negative-QTOF	splash10-0zfr-2219800000-3450a6cb70e11f7ec61b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 40V, Negative-QTOF	splash10-02mj-3916000000-4953d84593a718a96ad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 10V, Negative-QTOF	splash10-0uea-9000500000-4f74cafb2b4ad511d352	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 20V, Negative-QTOF	splash10-0gc1-4629100000-f7e8f5e1c194841e70f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 40V, Negative-QTOF	splash10-02t9-5891000000-ecc03346e3445d008848	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 10V, Positive-QTOF	splash10-0f79-0094600000-5c615ff5543c2efc86f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 20V, Positive-QTOF	splash10-0019-0096000000-326ae10f841aeaa2e2e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyvalsartan 40V, Positive-QTOF	splash10-000i-0191000000-57491a9983bd0556909d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

8087298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9911647

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Nakashima A, Kawashita H, Masuda N, Saxer C, Niina M, Nagae Y, Iwasaki K: Identification of cytochrome P450 forms involved in the 4-hydroxylation of valsartan, a potent and specific angiotensin II receptor antagonist, in human liver microsomes. Xenobiotica. 2005 Jun;35(6):589-602. [PubMed:16192110 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Type-1 angiotensin II receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for angiotensin II. Mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: AGTR1
Uniprot ID:: P30556
Molecular weight:: 41060.5

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Azizi M, Menard J, Bissery A, Guyenne TT, Bura-Riviere A, Vaidyanathan S, Camisasca RP: Pharmacologic demonstration of the synergistic effects of a combination of the renin inhibitor aliskiren and the AT1 receptor antagonist valsartan on the angiotensin II-renin feedback interruption. J Am Soc Nephrol. 2004 Dec;15(12):3126-33. [PubMed:15579516 ]
Criscione L, de Gasparo M, Buhlmayer P, Whitebread S, Ramjoue HP, Wood J: Pharmacological profile of valsartan: a potent, orally active, nonpeptide antagonist of the angiotensin II AT1-receptor subtype. Br J Pharmacol. 1993 Oct;110(2):761-71. [PubMed:8242249 ]
Shargorodsky M, Leibovitz E, Lubimov L, Gavish D, Zimlichman R: Prolonged treatment with the AT1 receptor blocker, valsartan, increases small and large artery compliance in uncomplicated essential hypertension. Am J Hypertens. 2002 Dec;15(12):1087-91. [PubMed:12460705 ]
de Gasparo M, Whitebread S: Binding of valsartan to mammalian angiotensin AT1 receptors. Regul Pept. 1995 Nov 10;59(3):303-11. [PubMed:8577935 ]
Siragy HM, El-Kersh MA, De Gasparo M, Webb RL, Carey RM: Differences in AT2 -receptor stimulation between AT1 -receptor blockers valsartan and losartan quantified by renal interstitial fluid cGMP. J Hypertens. 2002 Jun;20(6):1157-63. [PubMed:12023686 ]

Transporters

Enzyme Details

1. Solute carrier organic anion transporter family member 1B3

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as 17-beta-glucuronosyl estradiol, taurocholate, triiodothyronine (T3), leukotriene C4, dehydroepiandrosterone sulfate (DHEAS), methotrexate and sulfobromophthalein (BSP)
Gene Name:: SLCO1B3
Uniprot ID:: Q9NPD5
Molecular weight:: 77402.2

References

Poirier A, Cascais AC, Funk C, Lave T: Prediction of pharmacokinetic profile of valsartan in human based on in vitro uptake transport data. J Pharmacokinet Pharmacodyn. 2009 Dec;36(6):585-611. doi: 10.1007/s10928-009-9139-3. Epub 2009 Nov 20. [PubMed:19936896 ]
Poirier A, Cascais AC, Funk C, Lave T: Prediction of pharmacokinetic profile of valsartan in humans based on in vitro uptake-transport data. Chem Biodivers. 2009 Nov;6(11):1975-87. doi: 10.1002/cbdv.200900116. [PubMed:19937834 ]

Enzyme Details

2. Solute carrier organic anion transporter family member 1B1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:: SLCO1B1
Uniprot ID:: Q9Y6L6
Molecular weight:: 76448.0

References

Poirier A, Cascais AC, Funk C, Lave T: Prediction of pharmacokinetic profile of valsartan in human based on in vitro uptake transport data. J Pharmacokinet Pharmacodyn. 2009 Dec;36(6):585-611. doi: 10.1007/s10928-009-9139-3. Epub 2009 Nov 20. [PubMed:19936896 ]
Poirier A, Cascais AC, Funk C, Lave T: Prediction of pharmacokinetic profile of valsartan in humans based on in vitro uptake-transport data. Chem Biodivers. 2009 Nov;6(11):1975-87. doi: 10.1002/cbdv.200900116. [PubMed:19937834 ]

Showing metabocard for 4-Hydroxyvalsartan (HMDB0013848)

MOL for HMDB0013848 (4-Hydroxyvalsartan)

3D MOL for HMDB0013848 (4-Hydroxyvalsartan)

3D SDF for HMDB0013848 (4-Hydroxyvalsartan)

3D-SDF for HMDB0013848 (4-Hydroxyvalsartan)

PDB for HMDB0013848 (4-Hydroxyvalsartan)

3D PDB for HMDB0013848 (4-Hydroxyvalsartan)

SMILES for HMDB0013848 (4-Hydroxyvalsartan)

INCHI for HMDB0013848 (4-Hydroxyvalsartan)

Structure for HMDB0013848 (4-Hydroxyvalsartan)

3D Structure for HMDB0013848 (4-Hydroxyvalsartan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

Transporters

References

References