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Showing metabocard for Halleridone (HMDB0302803)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:47:53 UTC
Update Date2021-09-23 20:47:53 UTC
HMDB IDHMDB0302803
Secondary Accession NumbersNone
Metabolite Identification
Common NameHalleridone
DescriptionHalleridone is a member of the class of compounds known as benzofurans. Benzofurans are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Halleridone is soluble (in water) and a very weakly acidic compound (based on its pKa). Halleridone can be found in olive, which makes halleridone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302803 (Halleridone)


  Mrv0541 02241220572D          

 11 12  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    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
  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302803 (Halleridone)

HMDB0302803
     RDKit          3D
Halleridone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2115   -1.3524   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.7566    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.7004    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    1.3468   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.5144   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -0.0754   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.1629   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.0656    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.0601    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -0.5769    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.5450    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2225    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.4338   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.7754   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.6798   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.8089    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.1501    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.3837   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.0548    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -2.1971    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.1767   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10  5  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0302803 (Halleridone)


  Mrv0541 02241220572D          

 11 12  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    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
  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302803

> <DATABASE_NAME>
hmdb

> <SMILES>
OC12CCOC1CC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2

> <INCHI_KEY>
HSGPAWIMHOPPDA-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.964647203953362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.2084594466666665

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.773600094090103

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309886630511862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5376254094003388

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.600899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302803 (Halleridone)

HMDB0302803
     RDKit          3D
Halleridone
 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2115   -1.3524   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.7566    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.7004    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    1.3468   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    0.5144   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -0.0754   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.1629   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.0656    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.0601    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -0.5769    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -1.5450    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2225    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.4338   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.7754   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.6798   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.8089    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.1501    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.3837   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.0548    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -2.1971    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -2.1767   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10  5  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

PDB for HMDB0302803 (Halleridone)

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      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.268  -2.549   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.036   0.999   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    1    6   11                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4                                                       
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0302803 (Halleridone)

COMPND    HMDB0302803
HETATM    1  O1  UNL     1      -3.211  -1.352  -0.359  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.152  -0.757   0.022  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.181   0.700   0.114  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.031   1.347  -0.093  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.132   0.514  -0.391  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.015  -0.075  -1.629  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.456   1.163  -0.153  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.298  -0.066   0.179  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.447  -1.060   0.563  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.180  -0.577   0.690  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.914  -1.545   0.363  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.099   1.223   0.341  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.030   2.434  -0.029  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.706  -0.775  -1.767  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.815   1.680  -1.060  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.413   1.809   0.734  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.117   0.150   0.862  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.768  -0.384  -0.793  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.028  -0.055   1.648  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.113  -2.197   1.232  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.588  -2.177  -0.475  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5   13
CONECT    5    6    7   10
CONECT    6   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   10
CONECT   10   11   19
CONECT   11   20   21
END
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SMILES for HMDB0302803 (Halleridone)

OC12CCOC1CC(=O)C=C2
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INCHI for HMDB0302803 (Halleridone)

InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cleroindicin FMeSH
Chemical FormulaC8H10O3
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
IUPAC Name3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one
Traditional Name3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CAS Registry NumberNot Available
SMILES
OC12CCOC1CC(=O)C=C2
InChI Identifier
InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2
InChI KeyHSGPAWIMHOPPDA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Cyclohexenone
  • Tertiary alcohol
  • Tetrahydrofuran
  • Ketone
  • Cyclic ketone
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP-0.83ALOGPS
logP-0.21ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)13.31ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.6 m³·mol⁻¹ChemAxon
Polarizability14.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.99632859911
AllCCS[M+H-H2O]+128.38132859911
AllCCS[M+Na]+138.54332859911
AllCCS[M+NH4]+137.30132859911
AllCCS[M-H]-130.68732859911
AllCCS[M+Na-2H]-131.61832859911
AllCCS[M+HCOO]-132.70732859911
DeepCCS[M-2H]-168.03830932474
DeepCCS[M+Na]+143.20830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Halleridone,2TMS,isomer #1C[Si](C)(C)OC1=CC2OCCC2(O[Si](C)(C)C)C=C11644.7Semi standard non polar33892256
Halleridone,2TMS,isomer #1C[Si](C)(C)OC1=CC2OCCC2(O[Si](C)(C)C)C=C11504.0Standard non polar33892256
Halleridone,2TMS,isomer #1C[Si](C)(C)OC1=CC2OCCC2(O[Si](C)(C)C)C=C12027.2Standard polar33892256
Halleridone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2OCCC2(O[Si](C)(C)C(C)(C)C)C=C12128.0Semi standard non polar33892256
Halleridone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2OCCC2(O[Si](C)(C)C(C)(C)C)C=C11920.4Standard non polar33892256
Halleridone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2OCCC2(O[Si](C)(C)C(C)(C)C)C=C12263.7Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 10V, Positive-QTOFsplash10-0a4i-0900000000-eb96e3c6a4ca927615212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 20V, Positive-QTOFsplash10-0a4i-1900000000-1b957712bb99e74069692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 40V, Positive-QTOFsplash10-0uy0-9300000000-356f3efac0ef6b327a2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 10V, Negative-QTOFsplash10-0udi-0900000000-00d6ed6396b6af4ce5032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 20V, Negative-QTOFsplash10-0udi-0900000000-64003cb300566b56eace2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 40V, Negative-QTOFsplash10-05gl-9500000000-c011fb2eb87c6dc6ddbb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 10V, Positive-QTOFsplash10-0a4r-0900000000-45401cdba26cb11434f32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 20V, Positive-QTOFsplash10-052r-3900000000-2562125b8327d64b92be2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 40V, Positive-QTOFsplash10-0pvl-9800000000-20893be423817a62cdf82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 10V, Negative-QTOFsplash10-0udi-0900000000-f0593680ae40e738a0352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 20V, Negative-QTOFsplash10-0udi-2900000000-2da775122402ad48b56c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Halleridone 40V, Negative-QTOFsplash10-0ar0-9800000000-dd1eccff28f7f625db402021-10-21Wishart 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 IDFDB006316
KNApSAcK IDNot Available
Chemspider ID129500
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