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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:25:17 UTC

Update Date

2021-09-14 15:43:40 UTC

HMDB ID

HMDB0060642

Secondary Accession Numbers

HMDB60642

Metabolite Identification

Common Name

N-depropylpropafenone

Description

N-depropylpropafenone, also known as N-desmethylpropafenone, belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. N-depropylpropafenone is a very strong basic compound (based on its pKa).

Structure

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

HMDB0060642
     RDKit          3D
N-depropylpropafenone
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.4200   -0.7017    1.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.9457   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.2685   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.6231   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.8290    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.3638    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.8529    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    2.0330    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    3.2405    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    3.3002    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.1189    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    0.9266    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.2842   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -1.3867   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.2952   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.7331    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.7426    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.8957   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -1.9041   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466   -0.7882   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3541   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.3688    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743   -0.7069    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -1.5280    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -0.4763   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371   -2.0134   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    0.8010   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.5712   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -0.5918    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.9572    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    2.0340    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    4.1553    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    4.2303    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.1970   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.0981   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.6267   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.0753    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.7031    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -2.7774   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -2.8005   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.8307   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    1.2386    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    1.2633    0.7449 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  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
 12  7  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END


  Mrv0541 06151311252D          

 22 23  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060642

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2

> <INCHI_KEY>
HIGKMVIPYOFHBP-UHFFFAOYSA-N

> <FORMULA>
C18H21NO3

> <MOLECULAR_WEIGHT>
299.3642

> <EXACT_MASS>
299.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39751693413743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.2248118030000006

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.339833799388273

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.093326318920468

> <JCHEM_PKA_STRONGEST_BASIC>
9.119800995031886

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
86.15920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060642
     RDKit          3D
N-depropylpropafenone
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.4200   -0.7017    1.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.9457   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.2685   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.6231   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.8290    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.3638    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.8529    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    2.0330    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    3.2405    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    3.3002    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.1189    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    0.9266    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.2842   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -1.3867   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.2952   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.7331    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.7426    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.8957   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -1.9041   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466   -0.7882   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3541   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.3688    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743   -0.7069    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -1.5280    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -0.4763   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371   -2.0134   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    0.8010   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.5712   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -0.5918    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.9572    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    2.0340    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    4.1553    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    4.2303    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.1970   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.0981   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.6267   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.0753    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.7031    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -2.7774   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -2.8005   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.8307   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    1.2386    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    1.2633    0.7449 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  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
 12  7  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0060642
HETATM    1  N1  UNL     1      -6.420  -0.702   1.085  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.842  -0.946  -0.200  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.483  -0.268  -0.373  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.082  -0.623  -1.684  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.462  -0.829   0.553  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.190  -0.364   0.334  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.607   0.853   0.403  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.211   2.033   0.761  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.546   3.241   0.810  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.206   3.300   0.489  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.407   2.119   0.128  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.239   0.927   0.077  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.474  -0.284  -0.312  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.149  -1.387  -0.348  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.911  -0.295  -0.673  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.709  -0.733   0.548  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.140  -0.743   0.180  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.705  -1.896  -0.339  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.058  -1.904  -0.688  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.847  -0.788  -0.526  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.278   0.354  -0.008  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.923   0.369   0.342  1.00  0.00           C  
HETATM   23  H1  UNL     1      -7.474  -0.707   0.957  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.235  -1.528   1.709  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.502  -0.476  -0.970  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.737  -2.013  -0.458  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.652   0.801  -0.284  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.756  -1.571  -1.592  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.736  -0.592   1.631  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.512  -1.957   0.539  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.249   2.034   1.034  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.062   4.155   1.099  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.340   4.230   0.518  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.473   2.197  -0.121  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.060  -1.098  -1.456  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.274   0.627  -1.127  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.572   0.075   1.301  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.322  -1.703   0.880  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.091  -2.777  -0.469  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.505  -2.801  -1.094  1.00  0.00           H  
HETATM   41  H19 UNL     1       7.887  -0.831  -0.805  1.00  0.00           H  
HETATM   42  H20 UNL     1       6.888   1.239   0.124  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.488   1.263   0.745  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4    5   27
CONECT    4   28
CONECT    5    6   29   30
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   35   36
CONECT   16   17   37   38
CONECT   17   18   18   22
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   43
END

HMDB0060642
     RDKit          3D
N-depropylpropafenone
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.4200   -0.7017    1.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.9457   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -0.2685   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.6231   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -0.8290    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.3638    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.8529    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    2.0330    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    3.2405    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    3.3002    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.1189    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    0.9266    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -0.2842   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -1.3867   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.2952   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -0.7331    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.7426    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.8957   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -1.9041   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466   -0.7882   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.3541   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.3688    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743   -0.7069    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -1.5280    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -0.4763   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371   -2.0134   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    0.8010   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.5712   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -0.5918    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.9572    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488    2.0340    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    4.1553    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    4.2303    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.1970   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.0981   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    0.6267   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.0753    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.7031    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -2.7774   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -2.8005   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -0.8307   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    1.2386    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    1.2633    0.7449 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  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
 12  7  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Desmethylpropafenone	HMDB
1-(2-(3-Amino-2-hydroxypropoxy)phenyl)-3-phenyl-1-propanone	HMDB
N-Despropylpropafenone	MeSH
N-Depropylpropafenone	MeSH

Chemical Formula

C₁₈H₂₁NO₃

Average Molecular Weight

299.3642

Monoisotopic Molecular Weight

299.152143543

IUPAC Name

1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one

Traditional Name

1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one

CAS Registry Number

Not Available

SMILES

NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2

InChI Key

HIGKMVIPYOFHBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Alkyl-phenylketone
Butyrophenone
Phenylketone
Benzoyl
Phenol ether
Phenoxy compound
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Ketone
Ether
Organic oxide
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060960)
Liver (HMDB: HMDB0060960)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060960)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060960)

Cellular substructure

Cytoplasm (HMDB: HMDB0060960)
Membrane (HMDB: HMDB0060960)

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	0.076 g/L	ALOGPS
logP	1.81	ALOGPS
logP	2.22	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.16 m³·mol⁻¹	ChemAxon
Polarizability	33.4 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]+	170.296	31661259
DarkChem	[M-H]-	168.285	31661259
DeepCCS	[M+H]+	171.027	30932474
DeepCCS	[M-H]-	168.669	30932474
DeepCCS	[M-2H]-	201.555	30932474
DeepCCS	[M+Na]+	177.12	30932474
AllCCS	[M+H]+	173.0	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	176.2	32859911
AllCCS	[M+Na]+	177.1	32859911
AllCCS	[M-H]-	175.6	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-depropylpropafenone	NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	3382.8	Standard polar	33892256
N-depropylpropafenone	NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2554.3	Standard non polar	33892256
N-depropylpropafenone	NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2664.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-depropylpropafenone,1TMS,isomer #1	C[Si](C)(C)OC(CN)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2603.5	Semi standard non polar	33892256
N-depropylpropafenone,1TMS,isomer #1	C[Si](C)(C)OC(CN)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2603.5	Semi standard non polar	33892256
N-depropylpropafenone,1TMS,isomer #2	C[Si](C)(C)NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2698.5	Semi standard non polar	33892256
N-depropylpropafenone,1TMS,isomer #2	C[Si](C)(C)NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2698.5	Semi standard non polar	33892256
N-depropylpropafenone,2TMS,isomer #1	C[Si](C)(C)NCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C	2628.7	Semi standard non polar	33892256
N-depropylpropafenone,2TMS,isomer #1	C[Si](C)(C)NCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C	2674.9	Standard non polar	33892256
N-depropylpropafenone,2TMS,isomer #1	C[Si](C)(C)NCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C	3233.0	Standard polar	33892256
N-depropylpropafenone,2TMS,isomer #2	C[Si](C)(C)N(CC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C	2796.3	Semi standard non polar	33892256
N-depropylpropafenone,2TMS,isomer #2	C[Si](C)(C)N(CC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C	2841.4	Standard non polar	33892256
N-depropylpropafenone,2TMS,isomer #2	C[Si](C)(C)N(CC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C	3342.1	Standard polar	33892256
N-depropylpropafenone,3TMS,isomer #1	C[Si](C)(C)OC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)CN([Si](C)(C)C)[Si](C)(C)C	2831.7	Semi standard non polar	33892256
N-depropylpropafenone,3TMS,isomer #1	C[Si](C)(C)OC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)CN([Si](C)(C)C)[Si](C)(C)C	2795.6	Standard non polar	33892256
N-depropylpropafenone,3TMS,isomer #1	C[Si](C)(C)OC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)CN([Si](C)(C)C)[Si](C)(C)C	3119.8	Standard polar	33892256
N-depropylpropafenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2830.0	Semi standard non polar	33892256
N-depropylpropafenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2830.0	Semi standard non polar	33892256
N-depropylpropafenone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2924.0	Semi standard non polar	33892256
N-depropylpropafenone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1	2924.0	Semi standard non polar	33892256
N-depropylpropafenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3055.2	Semi standard non polar	33892256
N-depropylpropafenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3077.3	Standard non polar	33892256
N-depropylpropafenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3389.4	Standard polar	33892256
N-depropylpropafenone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3266.5	Semi standard non polar	33892256
N-depropylpropafenone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3156.6	Standard non polar	33892256
N-depropylpropafenone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3435.0	Standard polar	33892256
N-depropylpropafenone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3487.0	Semi standard non polar	33892256
N-depropylpropafenone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3309.4	Standard non polar	33892256
N-depropylpropafenone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-depropylpropafenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9430000000-b062d5e3fb7efd940609	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-depropylpropafenone GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9320000000-b9ca5fe662f49a9ed407	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-depropylpropafenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-depropylpropafenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-depropylpropafenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-depropylpropafenone 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 - N-depropylpropafenone 10V, Positive-QTOF	splash10-0ue9-2479000000-18bfe8d0e73aff3ceb1a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 20V, Positive-QTOF	splash10-059x-5940000000-0a43531887117cebb7cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 40V, Positive-QTOF	splash10-05fr-5900000000-26355ccc550eacd75a62	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 10V, Negative-QTOF	splash10-002b-0090000000-ccac25621585d9528a33	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 20V, Negative-QTOF	splash10-004i-0190000000-b6348c39b803e5649c59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 40V, Negative-QTOF	splash10-0006-6930000000-408c76ae29c09fffd1c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 10V, Negative-QTOF	splash10-004j-0090000000-d283e1b169d1ae9466ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 20V, Negative-QTOF	splash10-05dl-3590000000-f3b58a485bee29be2701	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 40V, Negative-QTOF	splash10-05ot-2920000000-46531ffcfdb2312a2fb1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 10V, Positive-QTOF	splash10-0ufr-0369000000-8cbf218dc5094c636240	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 20V, Positive-QTOF	splash10-0a4i-9621000000-ab79b0945a240d9b9464	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-depropylpropafenone 40V, Positive-QTOF	splash10-0a4i-9800000000-7e5af127b7dc18287bfa	2021-09-23	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

128820

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 N-depropylpropafenone (HMDB0060642)

MOL for HMDB0060642 (N-depropylpropafenone)

3D MOL for HMDB0060642 (N-depropylpropafenone)

3D SDF for HMDB0060642 (N-depropylpropafenone)

3D-SDF for HMDB0060642 (N-depropylpropafenone)

PDB for HMDB0060642 (N-depropylpropafenone)

3D PDB for HMDB0060642 (N-depropylpropafenone)

SMILES for HMDB0060642 (N-depropylpropafenone)

INCHI for HMDB0060642 (N-depropylpropafenone)

Structure for HMDB0060642 (N-depropylpropafenone)

3D Structure for HMDB0060642 (N-depropylpropafenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra