Hmdb loader

Showing metabocard for Ponticaepoxide (HMDB0303145)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:38:32 UTC
Update Date2021-09-23 23:38:32 UTC
HMDB IDHMDB0303145
Secondary Accession NumbersNone
Metabolite Identification
Common NamePonticaepoxide
DescriptionPonticaepoxide is a member of the class of compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Ponticaepoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ponticaepoxide can be found in chicory, which makes ponticaepoxide a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303145 (Ponticaepoxide)


  Mrv0541 02241223392D          

 14 14  0  0  0  0            999 V2000
    0.2062    1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303145 (Ponticaepoxide)

HMDB0303145
     RDKit          3D
Ponticaepoxide
 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.2533   -1.0582   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    0.0945   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.5340   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.1892    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.0603   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.2156    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.7390    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.1683    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.6953    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.1683    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.2642    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    0.7501    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    1.1659    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    1.6632   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.7141   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478   -1.3387   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    0.7410    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.8722   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -0.1380   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -1.6109    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.5889    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    0.9171    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4325    2.5842    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    1.7591   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
  5  3  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0303145 (Ponticaepoxide)


  Mrv0541 02241223392D          

 14 14  0  0  0  0            999 V2000
    0.2062    1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303145

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#CC#C\C=C/C1OC1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10-

> <INCHI_KEY>
ZJMXHGIVVFPAJY-KHPPLWFESA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.2179

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.202328046196186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethenyl-3-[(1Z)-non-1-en-3,5,7-triyn-1-yl]oxirane

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.3432252570000003

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262527749898901

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
60.07300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-3-[(1Z)-non-1-en-3,5,7-triyn-1-yl]oxirane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303145 (Ponticaepoxide)

HMDB0303145
     RDKit          3D
Ponticaepoxide
 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.2533   -1.0582   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    0.0945   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.5340   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.1892    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.0603   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.2156    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -1.7390    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.1683    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.6953    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.1683    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.2642    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    0.7501    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    1.1659    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    1.6632   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.7141   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478   -1.3387   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    0.7410    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.8722   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -0.1380   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -1.6109    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -2.5889    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    0.9171    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4325    2.5842    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    1.7591   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
  5  3  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0303145 (Ponticaepoxide)

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       0.385   3.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.078   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.616   1.461   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.848   2.386   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.848   0.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.618  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.848  -1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.538  -3.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.001  -3.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.925  -1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.155  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.078   0.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.618   0.692   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    3    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0303145 (Ponticaepoxide)

COMPND    HMDB0303145
HETATM    1  C1  UNL     1      -5.253  -1.058  -0.961  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.718   0.094  -0.542  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.362   0.534  -0.938  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.649   1.189   0.086  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.158  -0.060  -0.276  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.413  -1.216   0.615  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.381  -1.739   1.243  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.083  -1.168   1.032  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.032  -0.695   0.865  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.334  -0.168   0.679  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.455   0.264   0.512  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.777   0.750   0.327  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.907   1.166   0.155  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.272   1.663  -0.076  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.703  -1.714  -1.613  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.248  -1.339  -0.646  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.287   0.741   0.114  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.191   0.872  -1.979  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.219  -0.138  -0.850  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.433  -1.611   0.739  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.543  -2.589   1.904  1.00  0.00           H  
HETATM   22  H8  UNL     1       8.032   0.917   0.274  1.00  0.00           H  
HETATM   23  H9  UNL     1       7.433   2.584   0.496  1.00  0.00           H  
HETATM   24  H10 UNL     1       7.399   1.759  -1.161  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    5   18
CONECT    4    5
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9    9
CONECT    9   10
CONECT   10   11   11   11
CONECT   11   12
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   22   23   24
END
Download

SMILES for HMDB0303145 (Ponticaepoxide)

CC#CC#CC#C\C=C/C1OC1C=C
Download

INCHI for HMDB0303145 (Ponticaepoxide)

InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10-
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Name2-ethenyl-3-[(1Z)-non-1-en-3,5,7-triyn-1-yl]oxirane
Traditional Name2-ethenyl-3-[(1Z)-non-1-en-3,5,7-triyn-1-yl]oxirane
CAS Registry NumberNot Available
SMILES
CC#CC#CC#C\C=C/C1OC1C=C
InChI Identifier
InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10-
InChI KeyZJMXHGIVVFPAJY-KHPPLWFESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.58ALOGPS
logP3.34ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.07 m³·mol⁻¹ChemAxon
Polarizability21.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+141.73232859911
AllCCS[M+H-H2O]+137.47532859911
AllCCS[M+Na]+146.84332859911
AllCCS[M+NH4]+145.69932859911
AllCCS[M-H]-137.4332859911
AllCCS[M+Na-2H]-137.75232859911
AllCCS[M+HCOO]-138.21232859911
DeepCCS[M+H]+135.29530932474
DeepCCS[M-H]-132.89930932474
DeepCCS[M-2H]-168.2230932474
DeepCCS[M+Na]+142.82530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 10V, Positive-QTOFsplash10-001i-0900000000-8d4b41e16d89053b11492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 20V, Positive-QTOFsplash10-02cs-4900000000-5f8ef979990a745ed72d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 40V, Positive-QTOFsplash10-0ufr-9300000000-0115a88a8d22b215369b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 10V, Negative-QTOFsplash10-001i-0900000000-46f544dda60c7914bb472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 20V, Negative-QTOFsplash10-001i-3900000000-13ddcf72f8bd32675a7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 40V, Negative-QTOFsplash10-00kf-9300000000-46b0daf55d67dc9333ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 10V, Positive-QTOFsplash10-00ur-8900000000-afd031c9ba7a2f52eb622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 20V, Positive-QTOFsplash10-01y9-9200000000-5d7e07dfe6eceb569a002021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 40V, Positive-QTOFsplash10-022i-9200000000-7aa331e9cb393e99d88c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 10V, Negative-QTOFsplash10-001i-0900000000-434e03527faf3030fa842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 20V, Negative-QTOFsplash10-01rt-6900000000-502cf264ec9ccf41f66d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponticaepoxide 40V, Negative-QTOFsplash10-00ds-9600000000-3910aa1c440afb034c872021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB007946
KNApSAcK IDNot Available
Chemspider ID59696455
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available