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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:11:12 UTC

Update Date

2021-09-14 15:46:31 UTC

HMDB ID

HMDB0060988

Secondary Accession Numbers

HMDB60988

Metabolite Identification

Common Name

5-hydroxypropafenone

Description

5-hydroxypropafenone belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. 5-hydroxypropafenone is a metabolite of propafenone. 5-hydroxypropafenone is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 07091309112D          

 26 27  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    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
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    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
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    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
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   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
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0060988
     RDKit          3D
5-hydroxypropafenone
 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.7406   -2.0308    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0664   -1.2061   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3389    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.5446   -0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.5453   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.3657   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.6190   -1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.2149   -2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.6892   -1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    1.8470   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    3.0859   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    4.2524   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    4.2446    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4225    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    3.0423    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    1.8798    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.6277    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    0.7059    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -0.6522    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.8801    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.8149    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.4748    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -1.3754    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -1.6306    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.9752   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -2.0706   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -2.2248    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0470   -2.9951    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767   -1.5373    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -1.5827   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -0.1348   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -2.4009    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -0.9013    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.6060   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.5234   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.0534    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.0686   -2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.7081   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.9165   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.6489   -3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    3.1346   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    5.2177   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    6.3166    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    3.0667    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.6070   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -0.7712    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8034    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -1.9530    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -1.2921    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -1.1037    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114   -1.5611    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.1738   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -2.3397   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 10  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
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv0541 07091309112D          

 26 27  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    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
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    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
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    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
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   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
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060988

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3

> <INCHI_KEY>
LUTWDNUXHDYZRA-UHFFFAOYSA-N

> <FORMULA>
C21H27NO4

> <MOLECULAR_WEIGHT>
357.4434

> <EXACT_MASS>
357.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47700376331069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.4282143652766424

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.086509794642776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.191972133537199

> <JCHEM_PKA_STRONGEST_BASIC>
9.82835786756058

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
102.18729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060988
     RDKit          3D
5-hydroxypropafenone
 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.7406   -2.0308    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0664   -1.2061   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3389    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.5446   -0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.5453   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.3657   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.6190   -1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.2149   -2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.6892   -1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    1.8470   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    3.0859   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    4.2524   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    4.2446    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4225    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    3.0423    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    1.8798    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.6277    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    0.7059    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -0.6522    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.8801    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.8149    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.4748    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -1.3754    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -1.6306    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.9752   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -2.0706   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -2.2248    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0470   -2.9951    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767   -1.5373    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -1.5827   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -0.1348   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -2.4009    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -0.9013    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.6060   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.5234   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.0534    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.0686   -2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.7081   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.9165   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.6489   -3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    3.1346   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    5.2177   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    6.3166    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    3.0667    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.6070   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -0.7712    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8034    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -1.9530    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -1.2921    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -1.1037    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114   -1.5611    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.1738   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -2.3397   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 10  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
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8   10   16                                                       
CONECT    9   11   17                                                       
CONECT   10    8   20                                                       
CONECT   11    9   21                                                       
CONECT   12    2   22                                                       
CONECT   13   17   19                                                       
CONECT   14   18   22                                                       
CONECT   15   18   26                                                       
CONECT   16    6    7    8                                                  
CONECT   17    9   13   23                                                  
CONECT   18   14   15   24                                                  
CONECT   19   13   20   21                                                  
CONECT   20   10   19   25                                                  
CONECT   21   11   19   26                                                  
CONECT   22   12   14                                                       
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   20                                                            
CONECT   26   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0060988
HETATM    1  C1  UNL     1      -6.741  -2.031   0.992  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.066  -1.206  -0.061  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.552  -1.339   0.141  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.931  -0.545  -0.874  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.497  -0.545  -0.845  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.053   0.366  -2.012  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.533   1.619  -1.853  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.598   0.215  -2.275  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.211   0.689  -1.329  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.582   1.847  -0.779  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.120   3.086  -1.207  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.530   4.252  -0.616  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.421   4.245   0.428  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.841   5.423   1.032  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.912   3.042   0.890  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.499   1.880   0.297  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.028   0.628   0.792  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.838   0.706   1.764  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.662  -0.652   0.220  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.269  -1.880   0.838  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.747  -1.815   0.720  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.552  -1.475   1.773  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.944  -1.375   1.664  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.539  -1.631   0.447  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.723  -1.975  -0.615  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.362  -2.071  -0.503  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.097  -2.225   1.865  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.047  -2.995   0.521  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.677  -1.537   1.366  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.264  -1.583  -1.101  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.351  -0.135  -0.027  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.278  -2.401   0.130  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.340  -0.901   1.137  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.339  -0.606  -1.811  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.032  -1.523  -1.010  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.088  -0.053   0.060  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.574  -0.069  -2.932  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.273   1.708  -1.199  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.451  -0.916  -2.455  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.408   0.649  -3.315  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.555   3.135  -2.050  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.160   5.218  -0.960  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.505   6.317   0.722  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.617   3.067   1.718  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.949  -0.607  -0.881  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.556  -0.771   0.333  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.910  -2.803   0.355  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.049  -1.953   1.926  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.137  -1.292   2.769  1.00  0.00           H  
HETATM   50  H24 UNL     1       6.558  -1.104   2.511  1.00  0.00           H  
HETATM   51  H25 UNL     1       7.611  -1.561   0.334  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.207  -2.174  -1.567  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.705  -2.340  -1.325  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7    8   37
CONECT    7   38
CONECT    8    9   39   40
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   14   15
CONECT   14   43
CONECT   15   16   16   44
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   53
END

HMDB0060988
     RDKit          3D
5-hydroxypropafenone
 53 54  0  0  0  0  0  0  0  0999 V2000
   -6.7406   -2.0308    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0664   -1.2061   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3389    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.5446   -0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.5453   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.3657   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.6190   -1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.2149   -2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.6892   -1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    1.8470   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    3.0859   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    4.2524   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    4.2446    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4225    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    3.0423    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    1.8798    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.6277    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    0.7059    1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -0.6522    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.8801    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.8149    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.4748    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -1.3754    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -1.6306    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.9752   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -2.0706   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -2.2248    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0470   -2.9951    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767   -1.5373    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -1.5827   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -0.1348   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -2.4009    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -0.9013    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.6060   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.5234   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.0534    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -0.0686   -2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    1.7081   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.9165   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.6489   -3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    3.1346   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    5.2177   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    6.3166    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    3.0667    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.6070   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -0.7712    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.8034    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -1.9530    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -1.2921    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -1.1037    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114   -1.5611    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.1738   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -2.3397   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
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  5 35  1  0
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  8 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 19 45  1  0
 19 46  1  0
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 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇NO₄

Average Molecular Weight

357.4434

Monoisotopic Molecular Weight

357.194008357

IUPAC Name

1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

Traditional Name

1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

CAS Registry Number

Not Available

SMILES

CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3

InChI Key

LUTWDNUXHDYZRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Phenylketone
4-alkoxyphenol
Benzoyl
Phenol ether
Phenoxy compound
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
1,2-aminoalcohol
Ketone
Secondary alcohol
Ether
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Alcohol
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060988)
Liver (HMDB: HMDB0060988)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060988)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060988)

Cellular substructure

Cytoplasm (HMDB: HMDB0060988)
Membrane (HMDB: HMDB0060988)

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	0.015 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.43	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.19 m³·mol⁻¹	ChemAxon
Polarizability	40.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.59	31661259
DarkChem	[M-H]-	185.061	31661259
DeepCCS	[M+H]+	186.674	30932474
DeepCCS	[M-H]-	184.316	30932474
DeepCCS	[M-2H]-	218.38	30932474
DeepCCS	[M+Na]+	194.357	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-hydroxypropafenone	CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1	3852.8	Standard polar	33892256
5-hydroxypropafenone	CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1	2944.0	Standard non polar	33892256
5-hydroxypropafenone	CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1	3094.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-hydroxypropafenone,1TMS,isomer #1	CCCNCC(COC1=CC=C(O)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C	3027.7	Semi standard non polar	33892256
5-hydroxypropafenone,1TMS,isomer #2	CCCNCC(O)COC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCC1=CC=CC=C1	3052.6	Semi standard non polar	33892256
5-hydroxypropafenone,1TMS,isomer #3	CCCN(CC(O)COC1=CC=C(O)C=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C	3110.2	Semi standard non polar	33892256
5-hydroxypropafenone,2TMS,isomer #1	CCCNCC(COC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
5-hydroxypropafenone,2TMS,isomer #2	CCCN(CC(COC1=CC=C(O)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C	3118.2	Semi standard non polar	33892256
5-hydroxypropafenone,2TMS,isomer #3	CCCN(CC(O)COC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C	3086.4	Semi standard non polar	33892256
5-hydroxypropafenone,3TMS,isomer #1	CCCN(CC(COC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C	3112.7	Semi standard non polar	33892256
5-hydroxypropafenone,3TMS,isomer #1	CCCN(CC(COC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C	2954.1	Standard non polar	33892256
5-hydroxypropafenone,3TMS,isomer #1	CCCN(CC(COC1=CC=C(O[Si](C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C)[Si](C)(C)C	3429.6	Standard polar	33892256
5-hydroxypropafenone,1TBDMS,isomer #1	CCCNCC(COC1=CC=C(O)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3270.1	Semi standard non polar	33892256
5-hydroxypropafenone,1TBDMS,isomer #2	CCCNCC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCC1=CC=CC=C1	3311.0	Semi standard non polar	33892256
5-hydroxypropafenone,1TBDMS,isomer #3	CCCN(CC(O)COC1=CC=C(O)C=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3357.9	Semi standard non polar	33892256
5-hydroxypropafenone,2TBDMS,isomer #1	CCCNCC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3411.4	Semi standard non polar	33892256
5-hydroxypropafenone,2TBDMS,isomer #2	CCCN(CC(COC1=CC=C(O)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.4	Semi standard non polar	33892256
5-hydroxypropafenone,2TBDMS,isomer #3	CCCN(CC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3576.6	Semi standard non polar	33892256
5-hydroxypropafenone,3TBDMS,isomer #1	CCCN(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3797.0	Semi standard non polar	33892256
5-hydroxypropafenone,3TBDMS,isomer #1	CCCN(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3474.2	Standard non polar	33892256
5-hydroxypropafenone,3TBDMS,isomer #1	CCCN(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3621.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxypropafenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9651000000-55d4f7328adc0917f872	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxypropafenone GC-MS (2 TMS) - 70eV, Positive	splash10-070e-9343400000-cb9168a94fdac086348f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxypropafenone 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 - 5-hydroxypropafenone 10V, Positive-QTOF	splash10-0a4l-4249000000-4996a520c24ae40bc1d2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 20V, Positive-QTOF	splash10-0006-9331000000-84d29e178299645b2ac9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 40V, Positive-QTOF	splash10-0006-9300000000-16557dc824a573321603	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 10V, Negative-QTOF	splash10-0a4l-1059000000-7c8472e42675113a4c51	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 20V, Negative-QTOF	splash10-0006-1390000000-d088a72c2d48b17e1758	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 40V, Negative-QTOF	splash10-0a4i-1940000000-f2b3e1cf46dea5b1cf23	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 10V, Positive-QTOF	splash10-0a4i-0109000000-aead004f4fd7b3e15b4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 20V, Positive-QTOF	splash10-0596-9644000000-ec2b82e1883633ef9cfc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 40V, Positive-QTOF	splash10-0a4l-9400000000-aa743379ab6ac41b2e98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 10V, Negative-QTOF	splash10-052f-0197000000-c8fec55e583be6e56fab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 20V, Negative-QTOF	splash10-000f-3890000000-5ae52863a640acca7727	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxypropafenone 40V, Negative-QTOF	splash10-0abi-6940000000-1b985f969d2101aa895b	2021-09-24	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107927

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

Showing metabocard for 5-hydroxypropafenone (HMDB0060988)

MOL for HMDB0060988 (5-hydroxypropafenone)

3D MOL for HMDB0060988 (5-hydroxypropafenone)

3D SDF for HMDB0060988 (5-hydroxypropafenone)

3D-SDF for HMDB0060988 (5-hydroxypropafenone)

PDB for HMDB0060988 (5-hydroxypropafenone)

3D PDB for HMDB0060988 (5-hydroxypropafenone)

SMILES for HMDB0060988 (5-hydroxypropafenone)

INCHI for HMDB0060988 (5-hydroxypropafenone)

Structure for HMDB0060988 (5-hydroxypropafenone)

3D Structure for HMDB0060988 (5-hydroxypropafenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra