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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:21:58 UTC

Update Date

2021-09-26 23:12:43 UTC

HMDB ID

HMDB0256783

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Proadifen

Description

2-(diethylamino)ethyl 2,2-diphenylpentanoate belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 2-(diethylamino)ethyl 2,2-diphenylpentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Proadifen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Proadifen is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572004191603192D          

 26 27  0  0  0  0            999 V2000
    6.2092    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0256783
     RDKit          3D
Proadifen
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.0323   -3.0855   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -2.4915   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0168   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.2440   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.3617    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.4548    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    0.7795    0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.7709    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.1341    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.0577    0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.1930    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    2.0805    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.1110   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -1.2262    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    1.1979   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    1.8476   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    3.1735   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    3.9022   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    3.2562    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.9390    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -0.6717    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -0.6777    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -1.0760    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -1.4685    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.4602    3.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.0670    2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -3.0944   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.3559   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -4.0821   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -2.9882   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -2.7645   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -0.6646   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -0.7844   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    1.8460    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    0.3163    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.6651   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.9356   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    0.9463    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    1.8495   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    3.0187    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    1.6233    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    2.3999    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -2.0047    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.1113   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.9587    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3079    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -0.6930   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.2926   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    3.6617   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    4.9613   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    3.8721    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    1.4599    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.3890   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -1.0813    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -1.7814    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.7735    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.0617    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END


  Mrv1572004191603192D          

 26 27  0  0  0  0            999 V2000
    6.2092    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256783

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3

> <INCHI_KEY>
SNTQPLDRUZOSDP-UHFFFAOYSA-N

> <FORMULA>
C23H31NO2

> <MOLECULAR_WEIGHT>
353.506

> <EXACT_MASS>
353.235479242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85420893405376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2,2-diphenylpentanoate

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.611090475999999

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962035561893783

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
107.90299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proadifen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256783
     RDKit          3D
Proadifen
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.0323   -3.0855   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -2.4915   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0168   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.2440   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.3617    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.4548    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    0.7795    0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.7709    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.1341    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.0577    0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.1930    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    2.0805    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.1110   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -1.2262    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    1.1979   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    1.8476   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    3.1735   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    3.9022   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    3.2562    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.9390    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -0.6717    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -0.6777    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -1.0760    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -1.4685    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.4602    3.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.0670    2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -3.0944   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.3559   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -4.0821   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -2.9882   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -2.7645   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -0.6646   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -0.7844   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    1.8460    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    0.3163    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.6651   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.9356   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    0.9463    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    1.8495   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    3.0187    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    1.6233    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    2.3999    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -2.0047    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.1113   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.9587    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3079    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -0.6930   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.2926   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    3.6617   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    4.9613   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    3.8721    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    1.4599    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.3890   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -1.0813    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -1.7814    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.7735    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.0617    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      11.590   4.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.360   5.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.980  10.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.440  10.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.750   9.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670   9.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.980   8.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.900   5.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.440   8.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.002   7.700   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1   17                                                       
CONECT    5    2   24                                                       
CONECT    6    3   24                                                       
CONECT    7    9   10                                                       
CONECT    8   11   12                                                       
CONECT    9    7   13                                                       
CONECT   10    7   14                                                       
CONECT   11    8   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   20                                                       
CONECT   14   10   20                                                       
CONECT   15   11   21                                                       
CONECT   16   12   21                                                       
CONECT   17    4   23                                                       
CONECT   18   19   24                                                       
CONECT   19   18   26                                                       
CONECT   20   13   14   23                                                  
CONECT   21   15   16   23                                                  
CONECT   22   23   25   26                                                  
CONECT   23   17   20   21   22                                             
CONECT   24    5    6   18                                                  
CONECT   25   22                                                            
CONECT   26   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0256783
HETATM    1  C1  UNL     1      -2.032  -3.085  -2.699  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.723  -2.491  -1.310  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.953  -1.017  -1.423  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.715  -0.244  -0.147  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.332  -0.362   0.327  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.255  -1.455   0.504  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.395   0.779   0.603  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.765   0.771   1.061  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.649   0.134   0.055  1.00  0.00           C  
HETATM   10  N1  UNL     1       4.011   0.058   0.423  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.816   1.193   0.527  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.517   2.081   1.704  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.675  -1.111  -0.125  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.117  -1.226   0.228  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.996   1.198  -0.451  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.525   1.848  -1.563  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.808   3.174  -1.815  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.584   3.902  -0.950  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.062   3.256   0.171  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.790   1.939   0.437  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.734  -0.672   0.833  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.053  -0.678   0.449  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.057  -1.076   1.348  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.764  -1.469   2.624  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.431  -1.460   3.007  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.450  -1.067   2.116  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.126  -3.094  -2.832  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.613  -2.356  -3.439  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.575  -4.082  -2.802  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.340  -2.988  -0.547  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.666  -2.764  -1.122  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.274  -0.665  -2.242  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.968  -0.784  -1.784  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.058   1.846   1.123  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.860   0.316   2.046  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.512   0.665  -0.933  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.335  -0.936  -0.176  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.918   0.946   0.484  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.697   1.849  -0.399  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.054   3.019   1.356  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.896   1.623   2.485  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.483   2.400   2.202  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.090  -2.005   0.230  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.571  -1.111  -1.233  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.389  -0.959   1.249  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.404  -2.308   0.079  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.775  -0.693  -0.521  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.896   1.293  -2.275  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.426   3.662  -2.694  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.820   4.961  -1.136  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.678   3.872   0.835  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.178   1.460   1.317  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.422  -0.389  -0.521  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.089  -1.081   1.046  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.526  -1.781   3.341  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.216  -1.773   4.025  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.423  -1.062   2.417  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   15   21
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   13
CONECT   11   12   38   39
CONECT   12   40   41   42
CONECT   13   14   43   44
CONECT   14   45   46   47
CONECT   15   16   16   20
CONECT   16   17   48
CONECT   17   18   18   49
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   52
CONECT   21   22   22   26
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   57
END

HMDB0256783
     RDKit          3D
Proadifen
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.0323   -3.0855   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -2.4915   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0168   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.2440   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.3617    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.4548    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    0.7795    0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.7709    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.1341    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.0577    0.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.1930    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    2.0805    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.1110   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -1.2262    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    1.1979   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    1.8476   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    3.1735   -1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    3.9022   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    3.2562    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.9390    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -0.6717    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -0.6777    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -1.0760    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -1.4685    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.4602    3.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.0670    2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -3.0944   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -2.3559   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -4.0821   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -2.9882   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -2.7645   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -0.6646   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -0.7844   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    1.8460    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    0.3163    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.6651   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.9356   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    0.9463    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    1.8495   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    3.0187    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    1.6233    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    2.3999    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -2.0047    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.1113   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.9587    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.3079    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -0.6930   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.2926   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    3.6617   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    4.9613   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    3.8721    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    1.4599    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.3890   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -1.0813    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265   -1.7814    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.7735    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.0617    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Diethylamino)ethyl 2,2-diphenylpentanoic acid	Generator
SK 525a	MeSH
SK And F-525-a	MeSH
SKF-525-a	MeSH
SK And F525a	MeSH
Proadifen	MeSH
SK-525a	MeSH
SKF-525a	MeSH
Proadifen hydrochloride	MeSH
Propyladiphenin	MeSH
SKF525a	MeSH
Diethylaminoethyldiphenylpropyl acetate	MeSH
Acetate, diethylaminoethyldiphenylpropyl	MeSH
SKF 525 a	MeSH
Hydrochloride, proadifen	MeSH
SK And F 525 a	MeSH

Chemical Formula

C₂₃H₃₁NO₂

Average Molecular Weight

353.506

Monoisotopic Molecular Weight

353.235479242

IUPAC Name

2-(diethylamino)ethyl 2,2-diphenylpentanoate

Traditional Name

proadifen

CAS Registry Number

Not Available

SMILES

CCCC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3

InChI Key

SNTQPLDRUZOSDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Fatty acid ester
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.08	ALOGPS
logP	5.61	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107.9 m³·mol⁻¹	ChemAxon
Polarizability	41.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.526	30932474
DeepCCS	[M-H]-	187.922	30932474
DeepCCS	[M-2H]-	222.769	30932474
DeepCCS	[M+Na]+	199.059	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	193.6	32859911
AllCCS	[M+Na-2H]-	194.0	32859911
AllCCS	[M+HCOO]-	194.6	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.	7.56 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8294 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2360.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	255.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	153.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	615.0 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	545.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1316.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	527.4 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	1494.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	204.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	122.9 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Proadifen	CCCC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1	3074.2	Standard polar	33892256
Proadifen	CCCC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1	2293.5	Standard non polar	33892256
Proadifen	CCCC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1	2268.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Proadifen GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9331000000-62ea503138bade820245	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proadifen 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 - Proadifen 10V, Positive-QTOF	splash10-0udi-2469000000-d9cf80142e33438a7b00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proadifen 20V, Positive-QTOF	splash10-0udr-5972000000-61d7aec012c65b8ce016	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proadifen 40V, Positive-QTOF	splash10-014l-9650000000-736ce3f5b0572aecd569	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proadifen 10V, Negative-QTOF	splash10-0udi-3059000000-aaf2be21648170eacecc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proadifen 20V, Negative-QTOF	splash10-0udr-5296000000-189dde1a79ef8c831d25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proadifen 40V, Negative-QTOF	splash10-05di-9450000000-dfcb646d9df744b42667	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Proadifen (HMDB0256783)

MOL for HMDB0256783 (Proadifen)

3D MOL for HMDB0256783 (Proadifen)

3D SDF for HMDB0256783 (Proadifen)

3D-SDF for HMDB0256783 (Proadifen)

PDB for HMDB0256783 (Proadifen)

3D PDB for HMDB0256783 (Proadifen)

SMILES for HMDB0256783 (Proadifen)

INCHI for HMDB0256783 (Proadifen)

Structure for HMDB0256783 (Proadifen)

3D Structure for HMDB0256783 (Proadifen)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra