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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-12 17:33:52 UTC

Update Date

2019-07-23 07:14:35 UTC

HMDB ID

HMDB0060553

Secondary Accession Numbers

HMDB60553

Metabolite Identification

Common Name

E-3174

Description

EXP3174 is a metabolite of losartan (previous name DuP753), which is a non-peptide angiotensin II receptor antagonist. EXP3174, a metabolite of losartan (MK 954, DuP 753) is more potent than losartan in blocking the angiotensin II-induced responses in vascular smooth muscle cells. (PMID: 8385175 )

Structure

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

[NO NAME]
  Mrv0541 04201208162D          
Created with ChemWriter - http://chemwriter.com
 31 34  0  0  0  0            999 V2000
    3.0873   -1.7146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
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  5 29  2  0  0  0  0
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 11 14  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 17 31  2  0  0  0  0
M  END

HMDB0060553
     RDKit          3D
E-3174
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4374   -3.6995    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -2.6901    2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -1.7789    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.7608    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.1511   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.0306   -1.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.0022   -2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    1.2766   -3.6257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.8051   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    2.9900   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    3.3152   -3.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    3.7882   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    1.2499   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.7418    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.3511    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    2.3035   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    1.9475   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.6258   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.1723   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.1373   -2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -0.3022   -2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.7230   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -0.6911   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.2474   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.2347    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.1645    1.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.0436    3.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -0.4257    3.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.5939    2.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2989   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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 13 14  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  2  0
 13  5  1  0
 31 15  1  0
 24 19  1  0
 29 25  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 30 51  1  0
 31 52  1  0
M  END

[NO NAME]
  Mrv0541 04201208162D          
Created with ChemWriter - http://chemwriter.com
 31 34  0  0  0  0            999 V2000
    3.0873   -1.7146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6276   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
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  4  9  2  0  0  0  0
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  5  7  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 17 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060553

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)

> <INCHI_KEY>
ZEUXAIYYDDCIRX-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN6O2

> <MOLECULAR_WEIGHT>
436.894

> <EXACT_MASS>
436.141451653

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.610486275804945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.92617168525524

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.39977139553307

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.169717210183476

> <JCHEM_PKA_STRONGEST_BASIC>
3.56956947858355

> <JCHEM_POLAR_SURFACE_AREA>
109.58000000000001

> <JCHEM_REFRACTIVITY>
132.28990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060553
     RDKit          3D
E-3174
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4374   -3.6995    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -2.6901    2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -1.7789    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.7608    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.1511   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.0306   -1.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.0022   -2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    1.2766   -3.6257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.8051   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    2.9900   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    3.3152   -3.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    3.7882   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    1.2499   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.7418    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.3511    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    2.3035   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    1.9475   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.6258   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.1723   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.1373   -2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -0.3022   -2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.7230   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -0.6911   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.2474   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.2347    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.1645    1.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.0436    3.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -0.4257    3.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.5939    2.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2989   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    0.0385   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549   -3.3283    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -4.6571    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745   -3.9613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -3.1349    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -2.0234    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504   -1.2462    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -2.4060   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -1.2600    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.1435    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    4.7494   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    1.5037    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.8710    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    3.3485   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.6999   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.4647   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.3291   -3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848   -1.0675   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694   -1.0183    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -0.6033    4.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.3552   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -0.7916    0.1456 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
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  2  0
 13  5  1  0
 31 15  1  0
 24 19  1  0
 29 25  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 20-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-12         0                                  
HETATM    1 Cl   UNK     0       5.763  -3.201   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       8.720  -4.010   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       8.057   0.058   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.619  -0.460   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      14.813   0.963   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      17.305   0.963   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      15.289   2.428   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      16.829   2.428   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.650   0.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.329   2.191   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.390   0.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.865   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.896  -1.473   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.724   0.058   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.545   4.173   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.389  -1.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.040  -2.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.724  -1.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.058   0.828   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.391  -1.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.058  -2.252   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.391   0.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   4.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.725  -2.252   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.059  -1.482   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.725  -3.792   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.393  -2.252   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.059  -4.562   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.059   0.058   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.393  -3.792   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.505  -2.028   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3    9   11   13                                                  
CONECT    4    9   16                                                       
CONECT    5    7   29                                                       
CONECT    6    8   29                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    3    4   10                                                  
CONECT   10    9   12                                                       
CONECT   11    3   14                                                       
CONECT   12   10   15                                                       
CONECT   13    3   16   17                                                  
CONECT   14   11   18   19                                                  
CONECT   15   12   23                                                       
CONECT   16    1    4   13                                                  
CONECT   17    2   13   31                                                  
CONECT   18   14   21                                                       
CONECT   19   14   22                                                       
CONECT   20   21   22   24                                                  
CONECT   21   18   20                                                       
CONECT   22   19   20                                                       
CONECT   23   15                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24   27   29                                                  
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   30                                                       
CONECT   29    5    6   25                                                  
CONECT   30   27   28                                                       
CONECT   31   17                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0060553
HETATM    1  C1  UNL     1      -5.437  -3.700   1.888  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.334  -2.690   2.017  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.378  -1.779   0.800  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.252  -0.761   0.949  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.256   0.151  -0.219  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.132   0.031  -1.238  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.960   1.002  -2.129  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -4.852   1.277  -3.626  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -2.912   1.805  -1.666  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.430   2.990  -2.360  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.960   3.315  -3.448  1.00  0.00           O  
HETATM   12  O2  UNL     1      -1.417   3.788  -1.891  1.00  0.00           O  
HETATM   13  N2  UNL     1      -2.510   1.250  -0.500  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.473   1.742   0.362  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.093   1.351   0.023  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.886   2.304  -0.265  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.176   1.947  -0.605  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.555   0.626  -0.674  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.897   0.172  -1.031  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.323   0.137  -2.348  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.595  -0.302  -2.680  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.493  -0.723  -1.723  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.077  -0.691  -0.410  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.791  -0.247  -0.070  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.417  -0.235   1.338  1.00  0.00           C  
HETATM   26  N3  UNL     1       3.230   0.164   1.813  1.00  0.00           N  
HETATM   27  N4  UNL     1       3.243   0.044   3.133  1.00  0.00           N  
HETATM   28  N5  UNL     1       4.416  -0.426   3.517  1.00  0.00           N  
HETATM   29  N6  UNL     1       5.131  -0.594   2.411  1.00  0.00           N  
HETATM   30  C21 UNL     1       1.575  -0.299  -0.387  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.275   0.039  -0.045  1.00  0.00           C  
HETATM   32  H1  UNL     1      -6.255  -3.328   1.223  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.048  -4.657   1.455  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.875  -3.961   2.863  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.325  -3.135   2.058  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.473  -2.023   2.902  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.350  -1.246   0.726  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.230  -2.406  -0.089  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.317  -1.260   1.143  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.508  -0.144   1.868  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.548   4.749  -1.597  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.696   1.504   1.430  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.545   2.871   0.302  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.634   3.349  -0.212  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.934   2.700  -0.828  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.627   0.465  -3.096  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.924  -0.329  -3.703  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.485  -1.068  -1.965  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.769  -1.018   0.357  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.659  -0.603   4.514  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.837  -1.355  -0.431  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.379  -0.792   0.146  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    6   13
CONECT    6    7
CONECT    7    8    9    9
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   12   41
CONECT   13   14
CONECT   14   15   42   43
CONECT   15   16   16   31
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   30
CONECT   19   20   20   24
CONECT   20   21   46
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25
CONECT   25   26   29   29
CONECT   26   27   27
CONECT   27   28
CONECT   28   29   50
CONECT   30   31   31   51
CONECT   31   52
END

HMDB0060553
     RDKit          3D
E-3174
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4374   -3.6995    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -2.6901    2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783   -1.7789    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.7608    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.1511   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.0306   -1.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.0022   -2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    1.2766   -3.6257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.8051   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    2.9900   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    3.3152   -3.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    3.7882   -1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    1.2499   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.7418    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.3511    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    2.3035   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    1.9475   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.6258   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.1723   -1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.1373   -2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -0.3022   -2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.7230   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -0.6911   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.2474   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.2347    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    0.1645    1.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.0436    3.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -0.4257    3.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.5939    2.4111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2989   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    0.0385   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549   -3.3283    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -4.6571    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745   -3.9613    2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -3.1349    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -2.0234    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504   -1.2462    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -2.4060   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -1.2600    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.1435    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    4.7494   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    1.5037    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.8710    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    3.3485   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    2.6999   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.4647   -3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.3291   -3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4848   -1.0675   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694   -1.0183    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -0.6033    4.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.3552   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -0.7916    0.1456 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
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  2  0
 13  5  1  0
 31 15  1  0
 24 19  1  0
 29 25  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
EXP 3174	ChEBI
2-N-Butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylll)imidazole-5-carboxylic acid	HMDB
Losartan carboxylate	Generator

Chemical Formula

C₂₂H₂₁ClN₆O₂

Average Molecular Weight

436.894

Monoisotopic Molecular Weight

436.141451653

IUPAC Name

2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid

Traditional Name

2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O

InChI Identifier

InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)

InChI Key

ZEUXAIYYDDCIRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenyltetrazole
1,2,4,5-tetrasubstituted imidazole
Imidazole-4-carbonyl group
Aryl chloride
Aryl halide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Vinylogous halide
Tetrazole
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:74125 )
organochlorine compound (CHEBI:74125 )
biphenylyltetrazole (CHEBI:74125 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060553)

Organ

Kidney (HMDB: HMDB0060553)
Liver (HMDB: HMDB0060553)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060553)

Cellular substructure

Cytoplasm (HMDB: HMDB0060553)
Membrane (HMDB: HMDB0060553)

Source

Endogenous

Endogenous (HMDB: HMDB0060553)

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	0.0041 g/L	ALOGPS
logP	4.5	ALOGPS
logP	4.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.17	ChemAxon
pKa (Strongest Basic)	3.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.29 m³·mol⁻¹	ChemAxon
Polarizability	44.61 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	197.787	30932474
DeepCCS	[M-H]-	195.43	30932474
DeepCCS	[M-2H]-	229.002	30932474
DeepCCS	[M+Na]+	204.231	30932474
AllCCS	[M+H]+	203.4	32859911
AllCCS	[M+H-H2O]+	201.0	32859911
AllCCS	[M+NH4]+	205.6	32859911
AllCCS	[M+Na]+	206.2	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.87 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2201 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2768.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	382.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	620.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	645.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1469.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	598.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1620.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	180.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
E-3174	CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O	4691.8	Standard polar	33892256
E-3174	CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O	3806.8	Standard non polar	33892256
E-3174	CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O	3970.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
E-3174,1TMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	3653.4	Semi standard non polar	33892256
E-3174,1TMS,isomer #2	CCCCC1=NC(Cl)=C(C(=O)O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3877.9	Semi standard non polar	33892256
E-3174,2TMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3805.5	Semi standard non polar	33892256
E-3174,2TMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3606.6	Standard non polar	33892256
E-3174,2TMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	4723.6	Standard polar	33892256
E-3174,1TBDMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1	3832.8	Semi standard non polar	33892256
E-3174,1TBDMS,isomer #2	CCCCC1=NC(Cl)=C(C(=O)O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4004.5	Semi standard non polar	33892256
E-3174,2TBDMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4087.0	Semi standard non polar	33892256
E-3174,2TBDMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4081.1	Standard non polar	33892256
E-3174,2TBDMS,isomer #1	CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4721.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - E-3174 GC-MS (Non-derivatized) - 70eV, Positive	splash10-003l-5095300000-ab35834f419c0449df2f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - E-3174 GC-MS (1 TMS) - 70eV, Positive	splash10-00to-5040900000-ab9dcb3c344032613896	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - E-3174 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 - E-3174 10V, Positive-QTOF	splash10-000i-0021900000-eded1c255a2990c3cdf4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 20V, Positive-QTOF	splash10-0f79-0190100000-f6d88ca498bc37a36904	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 40V, Positive-QTOF	splash10-03di-9030000000-f9ece17faa7055fb70dd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 10V, Negative-QTOF	splash10-000l-0127900000-18a514879712227384cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 20V, Negative-QTOF	splash10-0a4l-0519100000-8e5e92d7fbc4dd0de355	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 40V, Negative-QTOF	splash10-004i-5900000000-5962beb0cd04e3df74f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 10V, Positive-QTOF	splash10-000i-0000900000-f0c9dc63bd43cb71e259	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 20V, Positive-QTOF	splash10-000i-0093200000-a0d387ab2d225b27a5f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 40V, Positive-QTOF	splash10-000i-0290000000-ae9582a36b46c5f80f1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 10V, Negative-QTOF	splash10-000i-0000900000-d7e3687c8abf17f746f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 20V, Negative-QTOF	splash10-0pb9-1932200000-30c8b13bbdb5b5b73c67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - E-3174 40V, Negative-QTOF	splash10-0673-2921000000-088487ba07d22c1808bf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15554

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4th millennium

METLIN ID

Not Available

PubChem Compound

108185

PDB ID

Not Available

ChEBI ID

74125

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for E-3174 (HMDB0060553)

MOL for HMDB0060553 (E-3174)

3D MOL for HMDB0060553 (E-3174)

3D SDF for HMDB0060553 (E-3174)

3D-SDF for HMDB0060553 (E-3174)

PDB for HMDB0060553 (E-3174)

3D PDB for HMDB0060553 (E-3174)

SMILES for HMDB0060553 (E-3174)

INCHI for HMDB0060553 (E-3174)

Structure for HMDB0060553 (E-3174)

3D Structure for HMDB0060553 (E-3174)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra