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Showing metabocard for Erythrocentaurin (HMDB0251931)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:34:42 UTC
Update Date2021-09-26 23:04:13 UTC
HMDB IDHMDB0251931
Secondary Accession NumbersNone
Metabolite Identification
Common NameErythrocentaurin
Description1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. 1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Erythrocentaurin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erythrocentaurin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251931 (Erythrocentaurin)


  Mrv1652309272007462D          

 13 14  0  0  0  0            999 V2000
 9998.911510001.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.626010002.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4864 9998.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.485810000.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771310000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7713 9999.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4858 9999.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.912510000.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.198110000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1981 9999.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9125 9999.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6270 9999.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627010000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  1  2  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0251931 (Erythrocentaurin)

HMDB0251931
     RDKit          3D
Erythrocentaurin
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.0068   -3.1058   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -2.4414   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.9900   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.3971    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.9659    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.7486    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.1888    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -0.1723   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.7754   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.0070    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3547   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.0507   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    3.2760    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -2.9819   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.0434    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    1.4366    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.8160    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.8448   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.6842   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -0.4418   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.0335    1.2099 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  8  3  1  0
 12  7  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0251931 (Erythrocentaurin)


  Mrv1652309272007462D          

 13 14  0  0  0  0            999 V2000
 9998.911510001.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.626010002.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4864 9998.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.485810000.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771310000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7713 9999.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4858 9999.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.912510000.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.198110000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1981 9999.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9125 9999.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6270 9999.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627010000.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  1  2  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251931

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=C2CCOC(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2

> <INCHI_KEY>
TUADBWMDDLWUME-UHFFFAOYSA-N

> <FORMULA>
C10H8O3

> <MOLECULAR_WEIGHT>
176.171

> <EXACT_MASS>
176.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.125499857739506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.5291136309999998

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.708238585834646

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
47.976900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrocentaurin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251931 (Erythrocentaurin)

HMDB0251931
     RDKit          3D
Erythrocentaurin
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.0068   -3.1058   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -2.4414   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.9900   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -0.3971    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.9659    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.7486    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    1.1888    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -0.1723   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -0.7754   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.0070    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3547   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.0507   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    3.2760    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -2.9819   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.0434    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    1.4366    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.8160    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.8448   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.6842   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -0.4418   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.0335    1.2099 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  8  3  1  0
 12  7  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0251931 (Erythrocentaurin)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6358669.768   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8665.9698670.538   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8661.9758663.582   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8661.9738668.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.6408667.446   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8660.6408665.906   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8661.9738665.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.6378668.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3038667.446   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.3038665.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.6378665.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.9708665.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.9708667.446   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1                                                            
CONECT    3    7                                                            
CONECT    4    5    9                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3   10                                                  
CONECT    8    9   13    1                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0251931 (Erythrocentaurin)

COMPND    HMDB0251931
HETATM    1  O1  UNL     1       2.007  -3.106  -0.096  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.944  -2.441  -0.243  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.045  -0.990  -0.035  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.242  -0.397   0.267  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.343   0.966   0.453  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.214   1.749   0.332  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.022   1.189   0.027  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.094  -0.172  -0.153  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.383  -0.775  -0.498  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.509   0.007   0.127  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.400   1.355  -0.362  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.208   2.051  -0.072  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.155   3.276   0.086  1.00  0.00           O  
HETATM   14  H1  UNL     1       0.078  -2.982  -0.501  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.124  -1.043   0.357  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.303   1.437   0.694  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.282   2.816   0.476  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.497  -1.845  -0.225  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.463  -0.684  -1.626  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.451  -0.442  -0.217  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.398   0.034   1.210  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   18   19
CONECT   10   11   20   21
CONECT   11   12
CONECT   12   13   13
END
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SMILES for HMDB0251931 (Erythrocentaurin)

O=CC1=C2CCOC(=O)C2=CC=C1
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INCHI for HMDB0251931 (Erythrocentaurin)

InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Formyl-3,4-dihydroisocoumarinMeSH
3,4-Dihydro-1-oxo-1H-2-benzopyran-5-carboxaldehydePhytoBank
ErythrocentaurinePhytoBank
Chemical FormulaC10H8O3
Average Molecular Weight176.171
Monoisotopic Molecular Weight176.047344118
IUPAC Name1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde
Traditional Nameerythrocentaurin
CAS Registry NumberNot Available
SMILES
O=CC1=C2CCOC(=O)C2=CC=C1
InChI Identifier
InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2
InChI KeyTUADBWMDDLWUME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class2-benzopyrans
Direct Parent2-benzopyrans
Alternative Parents
Substituents
  • 2-benzopyran
  • Aryl-aldehyde
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.34ALOGPS
logP1.53ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.98 m³·mol⁻¹ChemAxon
Polarizability17.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.36130932474
DeepCCS[M-H]-136.78330932474
DeepCCS[M-2H]-172.66830932474
DeepCCS[M+Na]+147.7930932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.632859911
AllCCS[M+Na]+143.832859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-136.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ErythrocentaurinO=CC1=C2CCOC(=O)C2=CC=C12782.6Standard polar33892256
ErythrocentaurinO=CC1=C2CCOC(=O)C2=CC=C11639.5Standard non polar33892256
ErythrocentaurinO=CC1=C2CCOC(=O)C2=CC=C11820.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Erythrocentaurin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-f46056ce994d46fd4a512021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erythrocentaurin 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 - Erythrocentaurin 10V, Positive-QTOFsplash10-004i-0900000000-f33f3244f75518a2065e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrocentaurin 20V, Positive-QTOFsplash10-004j-0900000000-10b2ba72d2f4d94f7c982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrocentaurin 40V, Positive-QTOFsplash10-066r-5900000000-52e53e98ab166fafe5252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrocentaurin 10V, Negative-QTOFsplash10-004i-0900000000-f5daa795603ad05114742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrocentaurin 20V, Negative-QTOFsplash10-0002-0900000000-6ee009642c3a1d9667032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erythrocentaurin 40V, Negative-QTOFsplash10-00r2-3900000000-ca802f0facd7abdfd3162021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
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 References
  1. 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 ]