Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:20:19 UTC

Update Date

2021-09-26 23:11:30 UTC

HMDB ID

HMDB0256079

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Paeonimetabolin I

Description

Paeonimetabolin I belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review a small amount of articles have been published on Paeonimetabolin I. This compound has been identified in human blood as reported by (PMID: 31557052 ). Paeonimetabolin i is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Paeonimetabolin I 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

HMDB0256080
     RDKit          3D
Paeonimetabolin-I
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.8671   -0.6425    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.0120    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -1.0644    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.5876    1.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0696    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -0.4552    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.4352    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.9276    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    3.0229    0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.0091   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.3003   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.6505   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.2323   -1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -1.6892   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.9890   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -1.5020    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    0.1395   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    0.5373    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.7908    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    0.1321    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.0770   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.5298    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.7314    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    1.8375   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.5435   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.2682   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    1.0485   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.1287   -1.4391 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10  2  1  0
 14  3  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
M  END

  Mrv1533004201501482D          

 14 16  0  0  0  0            999 V2000
   -0.8437   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    1.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    0.5581    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256079

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2OC3(C)CC(=O)C1CC3(O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-5-6-3-10(12)9(2,4-7(6)11)13-8(5)14-10/h5-6,8,12H,3-4H2,1-2H3

> <INCHI_KEY>
WXMARWINOVVAEN-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.452397143792414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.0³,⁸]decan-5-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.8053523743333331

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.827824054731753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.890449002733792

> <JCHEM_PKA_STRONGEST_BASIC>
-4.169538830787571

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
46.981

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.0³,⁸]decan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256080
     RDKit          3D
Paeonimetabolin-I
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.8671   -0.6425    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.0120    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -1.0644    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.5876    1.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0696    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -0.4552    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.4352    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.9276    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    3.0229    0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.0091   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.3003   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.6505   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.2323   -1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -1.6892   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.9890   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -1.5020    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    0.1395   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    0.5373    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.7908    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    0.1321    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.0770   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.5298    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.7314    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    1.8375   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.5435   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.2682   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    1.0485   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.1287   -1.4391 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10  2  1  0
 14  3  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.575  -0.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.321   0.759   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.588   1.912   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.512   2.979   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.758   2.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.526   3.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.043   1.491   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.293   0.216   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.671  -1.276   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.394   1.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.881  -0.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.228  -0.171   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.872  -1.570   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.441   1.042   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    3                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

COMPND    HMDB0256079
HETATM    1  C1  UNL     1       2.893   0.457  -0.215  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.529   0.194  -0.770  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.614   1.327  -0.358  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.580   1.129  -1.019  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.336   0.333  -0.128  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.630   1.068   0.096  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.532  -0.990  -0.833  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.184  -1.504  -1.166  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.026  -2.221  -2.127  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.962  -1.134  -0.317  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.398  -1.011   1.104  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.499   0.199   1.098  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.240   0.188   2.272  1.00  0.00           O  
HETATM   14  O4  UNL     1       0.333   1.313   1.010  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.619  -0.344  -0.367  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.779   0.766   0.854  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.293   1.359  -0.734  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.550   0.209  -1.888  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.027   2.289  -0.683  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.109   1.198  -0.896  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.279   0.614   0.844  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.350   2.104   0.427  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.084  -1.720  -0.206  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.094  -0.777  -1.770  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.778  -1.879  -0.322  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.196  -0.907   1.844  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.227  -1.898   1.303  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.800  -0.365   2.946  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   10   18
CONECT    3    4   14   19
CONECT    4    5
CONECT    5    6    7   12
CONECT    6   20   21   22
CONECT    7    8   23   24
CONECT    8    9    9   10
CONECT   10   11   25
CONECT   11   12   26   27
CONECT   12   13   14
CONECT   13   28
END

HMDB0256080
     RDKit          3D
Paeonimetabolin-I
 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.8671   -0.6425    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.0120    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -1.0644    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.5876    1.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0696    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -0.4552    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.4352    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.9276    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    3.0229    0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.0091   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.3003   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.6505   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.2323   -1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -1.6892   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.9890   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -1.5020    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    0.1395   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    0.5373    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.7908    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    0.1321    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.0770   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.5298    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.7314    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    1.8375   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.5435   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.2682   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    1.0485   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.1287   -1.4391 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10  2  1  0
 14  3  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄O₄

Average Molecular Weight

198.218

Monoisotopic Molecular Weight

198.089208931

IUPAC Name

8-hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.0³,⁸]decan-5-one

Traditional Name

8-hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.0³,⁸]decan-5-one

CAS Registry Number

Not Available

SMILES

CC1C2OC3(C)CC(=O)C1CC3(O)O2

InChI Identifier

InChI=1S/C10H14O4/c1-5-6-3-10(12)9(2,4-7(6)11)13-8(5)14-10/h5-6,8,12H,3-4H2,1-2H3

InChI Key

WXMARWINOVVAEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Cyclic alcohol
Meta-dioxolane
Ketone
Hemiacetal
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.12	ALOGPS
logP	0.81	ChemAxon
logS	-0.02	ALOGPS
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	46.98 m³·mol⁻¹	ChemAxon
Polarizability	19.45 Å³	ChemAxon
Number of Rings	3	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]+	148.726	30932474
DeepCCS	[M-H]-	146.368	30932474
DeepCCS	[M-2H]-	181.476	30932474
DeepCCS	[M+Na]+	156.963	30932474
AllCCS	[M+H]+	142.6	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.7	32859911
AllCCS	[M-H]-	145.7	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	146.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Paeonimetabolin I,1TMS,isomer #1	CC1C2OC3(C)CC(=O)C1CC3(O[Si](C)(C)C)O2	1618.1	Semi standard non polar	33892256
Paeonimetabolin I,1TMS,isomer #1	CC1C2OC3(C)CC(=O)C1CC3(O[Si](C)(C)C)O2	1649.8	Standard non polar	33892256
Paeonimetabolin I,1TMS,isomer #1	CC1C2OC3(C)CC(=O)C1CC3(O[Si](C)(C)C)O2	1845.9	Standard polar	33892256
Paeonimetabolin I,1TMS,isomer #2	CC1C2=C(O[Si](C)(C)C)CC3(C)OC1OC3(O)C2	1599.5	Semi standard non polar	33892256
Paeonimetabolin I,1TMS,isomer #2	CC1C2=C(O[Si](C)(C)C)CC3(C)OC1OC3(O)C2	1573.8	Standard non polar	33892256
Paeonimetabolin I,1TMS,isomer #2	CC1C2=C(O[Si](C)(C)C)CC3(C)OC1OC3(O)C2	1929.9	Standard polar	33892256
Paeonimetabolin I,1TMS,isomer #3	CC1C2OC3(C)C=C(O[Si](C)(C)C)C1CC3(O)O2	1555.7	Semi standard non polar	33892256
Paeonimetabolin I,1TMS,isomer #3	CC1C2OC3(C)C=C(O[Si](C)(C)C)C1CC3(O)O2	1502.3	Standard non polar	33892256
Paeonimetabolin I,1TMS,isomer #3	CC1C2OC3(C)C=C(O[Si](C)(C)C)C1CC3(O)O2	1984.6	Standard polar	33892256
Paeonimetabolin I,2TMS,isomer #1	CC1C2=C(O[Si](C)(C)C)CC3(C)OC1OC3(O[Si](C)(C)C)C2	1657.6	Semi standard non polar	33892256
Paeonimetabolin I,2TMS,isomer #1	CC1C2=C(O[Si](C)(C)C)CC3(C)OC1OC3(O[Si](C)(C)C)C2	1661.6	Standard non polar	33892256
Paeonimetabolin I,2TMS,isomer #1	CC1C2=C(O[Si](C)(C)C)CC3(C)OC1OC3(O[Si](C)(C)C)C2	1904.4	Standard polar	33892256
Paeonimetabolin I,2TMS,isomer #2	CC1C2OC3(C)C=C(O[Si](C)(C)C)C1CC3(O[Si](C)(C)C)O2	1641.9	Semi standard non polar	33892256
Paeonimetabolin I,2TMS,isomer #2	CC1C2OC3(C)C=C(O[Si](C)(C)C)C1CC3(O[Si](C)(C)C)O2	1584.2	Standard non polar	33892256
Paeonimetabolin I,2TMS,isomer #2	CC1C2OC3(C)C=C(O[Si](C)(C)C)C1CC3(O[Si](C)(C)C)O2	1934.9	Standard polar	33892256
Paeonimetabolin I,1TBDMS,isomer #1	CC1C2OC3(C)CC(=O)C1CC3(O[Si](C)(C)C(C)(C)C)O2	1825.7	Semi standard non polar	33892256
Paeonimetabolin I,1TBDMS,isomer #1	CC1C2OC3(C)CC(=O)C1CC3(O[Si](C)(C)C(C)(C)C)O2	1879.5	Standard non polar	33892256
Paeonimetabolin I,1TBDMS,isomer #1	CC1C2OC3(C)CC(=O)C1CC3(O[Si](C)(C)C(C)(C)C)O2	1995.2	Standard polar	33892256
Paeonimetabolin I,1TBDMS,isomer #2	CC1C2=C(O[Si](C)(C)C(C)(C)C)CC3(C)OC1OC3(O)C2	1836.5	Semi standard non polar	33892256
Paeonimetabolin I,1TBDMS,isomer #2	CC1C2=C(O[Si](C)(C)C(C)(C)C)CC3(C)OC1OC3(O)C2	1782.7	Standard non polar	33892256
Paeonimetabolin I,1TBDMS,isomer #2	CC1C2=C(O[Si](C)(C)C(C)(C)C)CC3(C)OC1OC3(O)C2	2098.5	Standard polar	33892256
Paeonimetabolin I,1TBDMS,isomer #3	CC1C2OC3(C)C=C(O[Si](C)(C)C(C)(C)C)C1CC3(O)O2	1784.6	Semi standard non polar	33892256
Paeonimetabolin I,1TBDMS,isomer #3	CC1C2OC3(C)C=C(O[Si](C)(C)C(C)(C)C)C1CC3(O)O2	1700.6	Standard non polar	33892256
Paeonimetabolin I,1TBDMS,isomer #3	CC1C2OC3(C)C=C(O[Si](C)(C)C(C)(C)C)C1CC3(O)O2	2162.4	Standard polar	33892256
Paeonimetabolin I,2TBDMS,isomer #1	CC1C2=C(O[Si](C)(C)C(C)(C)C)CC3(C)OC1OC3(O[Si](C)(C)C(C)(C)C)C2	2170.7	Semi standard non polar	33892256
Paeonimetabolin I,2TBDMS,isomer #1	CC1C2=C(O[Si](C)(C)C(C)(C)C)CC3(C)OC1OC3(O[Si](C)(C)C(C)(C)C)C2	2104.4	Standard non polar	33892256
Paeonimetabolin I,2TBDMS,isomer #1	CC1C2=C(O[Si](C)(C)C(C)(C)C)CC3(C)OC1OC3(O[Si](C)(C)C(C)(C)C)C2	2154.5	Standard polar	33892256
Paeonimetabolin I,2TBDMS,isomer #2	CC1C2OC3(C)C=C(O[Si](C)(C)C(C)(C)C)C1CC3(O[Si](C)(C)C(C)(C)C)O2	2115.0	Semi standard non polar	33892256
Paeonimetabolin I,2TBDMS,isomer #2	CC1C2OC3(C)C=C(O[Si](C)(C)C(C)(C)C)C1CC3(O[Si](C)(C)C(C)(C)C)O2	1988.8	Standard non polar	33892256
Paeonimetabolin I,2TBDMS,isomer #2	CC1C2OC3(C)C=C(O[Si](C)(C)C(C)(C)C)C1CC3(O[Si](C)(C)C(C)(C)C)O2	2188.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonimetabolin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-057l-7900000000-dd61704088fb77d46e06	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonimetabolin I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paeonimetabolin I GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127381

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 Paeonimetabolin I (HMDB0256079)

MOL for HMDB0256079 (Paeonimetabolin I)

3D MOL for HMDB0256079 (Paeonimetabolin I)

3D SDF for HMDB0256079 (Paeonimetabolin I)

3D-SDF for HMDB0256079 (Paeonimetabolin I)

PDB for HMDB0256079 (Paeonimetabolin I)

3D PDB for HMDB0256079 (Paeonimetabolin I)

SMILES for HMDB0256079 (Paeonimetabolin I)

INCHI for HMDB0256079 (Paeonimetabolin I)

Structure for HMDB0256079 (Paeonimetabolin I)

3D Structure for HMDB0256079 (Paeonimetabolin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

NMR Spectra