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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:24:09 UTC

Update Date

2021-09-26 23:12:46 UTC

HMDB ID

HMDB0256816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propanidid

Description

Propanidid, also known as epontol, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on Propanidid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propanidid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propanidid 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

HMDB0256816
     RDKit          3D
Propanidid
 51 51  0  0  0  0  0  0  0  0999 V2000
    8.4556    1.8786   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    1.1730   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    1.0088   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    0.3533    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    0.1351    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    0.5077   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.5474    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -0.6692    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    0.3242    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    0.1836    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.9133    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.0218   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.0044   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -0.3015   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -1.3676   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.6187   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731    0.3288   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -0.4245    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    1.8362    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    1.7066    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -1.9170   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -3.0569   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -4.0605   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -1.7663    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    2.6594   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    1.1308   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    2.2696   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    1.8520    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2298    0.2142    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.4903   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    2.0119   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.5679    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.0134    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    1.2224    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    0.9690    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.9669   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    0.2286    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -0.2806   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164    1.2552   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4843    0.0049    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221   -0.4852    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -1.4765   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    2.6376   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    2.2145    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    0.7258    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    1.8892    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    2.4885    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -3.5803   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -4.8338   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -4.4408   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -2.5923   -0.0806 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
M  END


  Mrv1572004221606202D          

 24 24  0  0  0  0            999 V2000
    7.9993   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256816

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3

> <INCHI_KEY>
KEJXLQUPYHWCNM-UHFFFAOYSA-N

> <FORMULA>
C18H27NO5

> <MOLECULAR_WEIGHT>
337.416

> <EXACT_MASS>
337.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.212170668525175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-methoxyphenyl}acetate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.1528847150000003

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.58735004908216

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612519060123342

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
91.53109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanidid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256816
     RDKit          3D
Propanidid
 51 51  0  0  0  0  0  0  0  0999 V2000
    8.4556    1.8786   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    1.1730   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    1.0088   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    0.3533    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    0.1351    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    0.5077   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.5474    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -0.6692    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    0.3242    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    0.1836    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.9133    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.0218   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.0044   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -0.3015   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -1.3676   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.6187   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731    0.3288   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -0.4245    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    1.8362    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    1.7066    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -1.9170   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -3.0569   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -4.0605   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -1.7663    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    2.6594   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    1.1308   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    2.2696   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    1.8520    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2298    0.2142    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.4903   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    2.0119   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.5679    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.0134    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    1.2224    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    0.9690    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.9669   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    0.2286    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -0.2806   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164    1.2552   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4843    0.0049    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221   -0.4852    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -1.4765   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    2.6376   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    2.2145    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    0.7258    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    1.8892    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    2.4885    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -3.5803   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -4.8338   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -4.4408   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -2.5923   -0.0806 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      14.932 -10.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.462   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.462   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.312   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.702  -9.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.702  -1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -7.796   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.392  -2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.702  -3.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.932  -2.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.392   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.312   2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.932  -5.128   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.772   2.874   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      11.082   4.207   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.392  -5.128   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.082  -1.127   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.702  -6.462   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.622   1.540   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4   22                                                            
CONECT    5    1   10                                                       
CONECT    6    2   19                                                       
CONECT    7    3   19                                                       
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10    5   23                                                       
CONECT   11   14   16                                                       
CONECT   12   14   18                                                       
CONECT   13   17   24                                                       
CONECT   14    8   11   12                                                  
CONECT   15    9   16   24                                                  
CONECT   16   11   15   22                                                  
CONECT   17   13   19   20                                                  
CONECT   18   12   21   23                                                  
CONECT   19    6    7   17                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22    4   16                                                       
CONECT   23   10   18                                                       
CONECT   24   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0256816
HETATM    1  C1  UNL     1       8.456   1.879  -1.244  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.766   1.173  -0.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.305   1.009  -0.485  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.576   0.353   0.537  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.225   0.135   0.318  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.674   0.508  -0.749  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.368  -0.547   1.333  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.976  -0.669   0.889  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.077   0.324   1.178  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.219   0.184   0.750  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.659  -0.913   0.042  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.977  -1.022  -0.374  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.872   0.004  -0.067  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.221  -0.302  -0.598  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.409  -1.368  -1.221  1.00  0.00           O  
HETATM   16  N1  UNL     1      -5.259   0.619  -0.387  1.00  0.00           N  
HETATM   17  C12 UNL     1      -6.573   0.329  -0.902  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.444  -0.424   0.056  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.016   1.836   0.337  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.242   1.707   1.816  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.232  -1.917  -0.255  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.160  -3.057  -0.973  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.776  -4.061  -1.258  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.541  -1.766   0.182  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.763   2.659  -1.609  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.544   1.131  -2.081  1.00  0.00           H  
HETATM   27  H3  UNL     1       9.450   2.270  -0.951  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.765   1.852   0.804  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.230   0.214   0.170  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.202   0.490  -1.456  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.848   2.012  -0.598  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.760  -1.568   1.571  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.408   0.013   2.312  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.345   1.222   1.733  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.949   0.969   0.973  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.541   0.967  -0.555  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.884   0.229   1.017  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.484  -0.281  -1.849  1.00  0.00           H  
HETATM   39  H15 UNL     1      -7.116   1.255  -1.204  1.00  0.00           H  
HETATM   40  H16 UNL     1      -8.484   0.005   0.093  1.00  0.00           H  
HETATM   41  H17 UNL     1      -7.022  -0.485   1.073  1.00  0.00           H  
HETATM   42  H18 UNL     1      -7.585  -1.477  -0.287  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.676   2.638  -0.071  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.973   2.214   0.191  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.909   0.726   2.198  1.00  0.00           H  
HETATM   46  H22 UNL     1      -6.306   1.889   2.078  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.633   2.488   2.321  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.618  -3.580  -1.815  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.320  -4.834  -1.886  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.184  -4.441  -0.296  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.207  -2.592  -0.081  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   32   33
CONECT    8    9    9   24
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   21
CONECT   12   13
CONECT   13   14   36   37
CONECT   14   15   15   16
CONECT   16   17   19
CONECT   17   18   38   39
CONECT   18   40   41   42
CONECT   19   20   43   44
CONECT   20   45   46   47
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   48   49   50
CONECT   24   51
END

HMDB0256816
     RDKit          3D
Propanidid
 51 51  0  0  0  0  0  0  0  0999 V2000
    8.4556    1.8786   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    1.1730   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    1.0088   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    0.3533    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    0.1351    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    0.5077   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.5474    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -0.6692    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    0.3242    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    0.1836    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.9133    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.0218   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.0044   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -0.3015   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -1.3676   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.6187   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731    0.3288   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -0.4245    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    1.8362    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    1.7066    1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -1.9170   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -3.0569   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764   -4.0605   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -1.7663    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    2.6594   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    1.1308   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    2.2696   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651    1.8520    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2298    0.2142    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.4903   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    2.0119   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.5679    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    0.0134    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    1.2224    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    0.9690    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    0.9669   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    0.2286    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -0.2806   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1164    1.2552   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4843    0.0049    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221   -0.4852    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -1.4765   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    2.6376   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    2.2145    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    0.7258    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    1.8892    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    2.4885    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -3.5803   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -4.8338   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -4.4408   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -2.5923   -0.0806 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epontol	Kegg
Propyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetic acid	Generator
Panitol	MeSH
Propanidid	MeSH
Sombrevin	MeSH
Cryopharma brand OF propanidid	MeSH
Propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-methoxyphenyl}acetic acid	Generator

Chemical Formula

C₁₈H₂₇NO₅

Average Molecular Weight

337.416

Monoisotopic Molecular Weight

337.188922973

IUPAC Name

propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-methoxyphenyl}acetate

Traditional Name

propanidid

CAS Registry Number

Not Available

SMILES

CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1

InChI Identifier

InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3

InChI Key

KEJXLQUPYHWCNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
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)

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	2.8	ALOGPS
logP	2.15	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	91.53 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	186.008	30932474
DeepCCS	[M-H]-	183.65	30932474
DeepCCS	[M-2H]-	216.536	30932474
DeepCCS	[M+Na]+	192.101	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propanidid	CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1	3522.6	Standard polar	33892256
Propanidid	CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1	2447.5	Standard non polar	33892256
Propanidid	CCCOC(=O)CC1=CC(OC)=C(OCC(=O)N(CC)CC)C=C1	2501.2	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 - Propanidid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3290000000-7aac96dba784d86227a3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanidid 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 - Propanidid 10V, Positive-QTOF	splash10-000i-6189000000-66de1bd5863cf69afd02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanidid 20V, Positive-QTOF	splash10-0006-9251000000-c20a4856493c0580c6c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanidid 40V, Positive-QTOF	splash10-006x-9300000000-6310761f4ec2a66ca61b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanidid 10V, Negative-QTOF	splash10-002r-4296000000-08c2b29678a7a7b6197f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanidid 20V, Negative-QTOF	splash10-05i0-4591000000-176507ec073d9334a2f6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propanidid 40V, Negative-QTOF	splash10-0596-8930000000-b6162e4dc6746b1aa5e2	2016-08-04	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

DB13234

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propanidid

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 Propanidid (HMDB0256816)

MOL for HMDB0256816 (Propanidid)

3D MOL for HMDB0256816 (Propanidid)

3D SDF for HMDB0256816 (Propanidid)

3D-SDF for HMDB0256816 (Propanidid)

PDB for HMDB0256816 (Propanidid)

3D PDB for HMDB0256816 (Propanidid)

SMILES for HMDB0256816 (Propanidid)

INCHI for HMDB0256816 (Propanidid)

Structure for HMDB0256816 (Propanidid)

3D Structure for HMDB0256816 (Propanidid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra