Hmdb loader

Showing metabocard for Pondaplin (HMDB0033184)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:14 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033184
Secondary Accession Numbers
  • HMDB33184
Metabolite Identification
Common NamePondaplin
DescriptionPondaplin belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Pondaplin has been detected, but not quantified in, alcoholic beverages and fruits. This could make pondaplin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pondaplin.
Structure
Data?1563862364
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033184 (Pondaplin)


  Mrv0541 02241214212D          

 17 18  0  0  0  0            999 V2000
    0.4122    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033184 (Pondaplin)

HMDB0033184
     RDKit          3D
Pondaplin
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2329    0.0887   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.4386    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.7118    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.3361    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.8476    1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.6877    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.8230    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.3500    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -0.6094   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    0.2951   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.4770   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.9801   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -2.8795   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -2.3050   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.8457   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.3726   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -0.7152    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.7401   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.9425   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    0.1725    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.3632   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.5682    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    3.1774    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.9020    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.8831    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    0.3682   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    2.1136   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.4564   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -3.9340   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.4089    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -1.4283    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 17 31  1  0
M  END
Download

3D SDF for HMDB0033184 (Pondaplin)


  Mrv0541 02241214212D          

 17 18  0  0  0  0            999 V2000
    0.4122    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033184

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C1=C\COC2=CC=C(C=C2)\C=C/C(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-11-8-9-16-13-5-2-12(3-6-13)4-7-14(15)17-10-11/h2-8H,9-10H2,1H3/b7-4-,11-8-

> <INCHI_KEY>
WPMGVJJSBNXOQS-XGBXBTFKSA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.2592

> <EXACT_MASS>
230.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.240685346379777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,9Z)-5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.956694385333334

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.854342107124024

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
66.9238

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,9Z)-5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033184 (Pondaplin)

HMDB0033184
     RDKit          3D
Pondaplin
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2329    0.0887   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.4386    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.7118    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.3361    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    2.8476    1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.6877    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.8230    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.3500    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -0.6094   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    0.2951   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.4770   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -1.9801   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -2.8795   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -2.3050   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.8457   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -1.3726   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -0.7152    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.7401   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.9425   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    0.1725    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.3632   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.5682    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    3.1774    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.9020    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.8831    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    0.3682   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    2.1136   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.4564   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -3.9340   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.4089    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -1.4283    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 17 31  1  0
M  END
Download

PDB for HMDB0033184 (Pondaplin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.769   2.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   2.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.539   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.769   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.539   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.078   1.334   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.078   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.539  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.078  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.848   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.848   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.078  -1.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.539  -1.334   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.052  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.451  -2.422   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.848  -2.668   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   11                                                       
CONECT    8    3   12                                                       
CONECT    9   10   15   16                                                  
CONECT   10    9   11                                                       
CONECT   11    7   10                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15    9   14                                                       
CONECT   16    9                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0033184 (Pondaplin)

COMPND    HMDB0033184
HETATM    1  C1  UNL     1       3.233   0.089  -0.034  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.825   0.439   0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.534   1.712   0.483  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.788   2.336   1.539  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.535   2.848   1.060  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.125   1.688   0.388  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.931   0.823   1.060  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.469  -0.350   0.462  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.157  -0.609  -0.847  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.358   0.295  -1.512  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.817   1.477  -0.908  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.424  -1.980  -1.463  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.410  -2.879  -1.243  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.067  -2.305  -0.927  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.904  -2.846  -1.639  1.00  0.00           O  
HETATM   16  O3  UNL     1       0.277  -1.373  -0.074  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.944  -0.715   0.885  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.389   0.740  -0.904  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.144  -0.943  -0.421  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.967   0.172   0.765  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.868   2.363  -0.355  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.448   1.568   2.237  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.351   3.177   1.946  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.314   0.902   2.124  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.118  -0.883   1.231  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.982   0.368  -2.578  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.221   2.114  -1.639  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.205  -2.456  -2.033  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.591  -3.934  -1.295  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.356  -0.409   1.814  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.696  -1.428   1.405  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   12
CONECT   10   11   11   26
CONECT   11   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   30   31
END
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SMILES for HMDB0033184 (Pondaplin)

C\C1=C\COC2=CC=C(C=C2)\C=C/C(=O)OC1
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INCHI for HMDB0033184 (Pondaplin)

InChI=1S/C14H14O3/c1-11-8-9-16-13-5-2-12(3-6-13)4-7-14(15)17-10-11/h2-8H,9-10H2,1H3/b7-4-,11-8-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PondaplinMeSH
Chemical FormulaC14H14O3
Average Molecular Weight230.2592
Monoisotopic Molecular Weight230.094294314
IUPAC Name(4Z,9Z)-5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one
Traditional Name(4Z,9Z)-5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one
CAS Registry NumberNot Available
SMILES
C\C1=C\COC2=CC=C(C=C2)\C=C/C(=O)OC1
InChI Identifier
InChI=1S/C14H14O3/c1-11-8-9-16-13-5-2-12(3-6-13)4-7-14(15)17-10-11/h2-8H,9-10H2,1H3/b7-4-,11-8-
InChI KeyWPMGVJJSBNXOQS-XGBXBTFKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point194 - 195 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP2.87ALOGPS
logP2.96ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.92 m³·mol⁻¹ChemAxon
Polarizability23.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.86331661259
DarkChem[M-H]-147.69731661259
DeepCCS[M+H]+157.1530932474
DeepCCS[M-H]-154.79230932474
DeepCCS[M-2H]-187.67830932474
DeepCCS[M+Na]+163.24330932474
AllCCS[M+H]+149.332859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+153.232859911
AllCCS[M+Na]+154.432859911
AllCCS[M-H]-153.532859911
AllCCS[M+Na-2H]-153.332859911
AllCCS[M+HCOO]-153.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PondaplinC\C1=C\COC2=CC=C(C=C2)\C=C/C(=O)OC12701.6Standard polar33892256
PondaplinC\C1=C\COC2=CC=C(C=C2)\C=C/C(=O)OC11895.6Standard non polar33892256
PondaplinC\C1=C\COC2=CC=C(C=C2)\C=C/C(=O)OC11971.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pondaplin GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0090000000-e8b63eefcbea3639ab512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pondaplin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 10V, Positive-QTOFsplash10-001i-0090000000-e485c89e3e2a50fedda62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 20V, Positive-QTOFsplash10-001i-0090000000-567e3cfae2df27912e462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 40V, Positive-QTOFsplash10-00lr-0090000000-8596016fa4a8531cf2782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 10V, Negative-QTOFsplash10-004i-0090000000-c471f20b10a5185b73292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 20V, Negative-QTOFsplash10-004i-0090000000-4d11bb9fb2f2362936fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 40V, Negative-QTOFsplash10-03fr-0090000000-c3d8e696b00aa5b6b1742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 10V, Negative-QTOFsplash10-004i-0090000000-3b9ecf594e3ba8c418c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 20V, Negative-QTOFsplash10-004i-0090000000-3b9ecf594e3ba8c418c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 40V, Negative-QTOFsplash10-004i-0090000000-a36b80195c181caf9c292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 10V, Positive-QTOFsplash10-001i-0090000000-338831a69a5f852f22952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 20V, Positive-QTOFsplash10-001i-0090000000-9d1153a4e3b7a1c4957e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pondaplin 40V, Positive-QTOFsplash10-003r-0090000000-e2373721620ec4882d992021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011195
KNApSAcK IDNot Available
Chemspider ID30776981
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100930994
PDB IDNot Available
ChEBI ID174182
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .