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Showing metabocard for 3 Hydroxycoumarin (HMDB0002149)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:38 UTC
Update Date2023-02-21 17:16:13 UTC
HMDB IDHMDB0002149
Secondary Accession Numbers
  • HMDB02149
Metabolite Identification
Common Name3 Hydroxycoumarin
Description3 Hydroxycoumarin belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. 3 Hydroxycoumarin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3 hydroxycoumarin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3 Hydroxycoumarin.
Structure
Data?1676999773
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002149 (3 Hydroxycoumarin)


  Mrv0541 02231219232D          

 12 13  0  0  0  0            999 V2000
   23.2735  -11.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8737  -13.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8737  -11.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734  -11.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2735  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6957  -13.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6957  -11.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4280  -12.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4280  -11.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735  -11.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0002149 (3 Hydroxycoumarin)

HMDB0002149
     RDKit          3D
3 Hydroxycoumarin
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0164    1.9746    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    1.2003    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    1.6588    0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    0.9068    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    1.3987    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    0.6051    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.7284   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -1.2206   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.4278   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.9599   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.1219   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.5870   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.4300    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.0392    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.3433   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -2.2565   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -2.0211   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -1.5470   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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
 11 12  1  0
 11  2  1  0
  9  4  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 12 18  1  0
M  END
Download

3D SDF for HMDB0002149 (3 Hydroxycoumarin)


  Mrv0541 02231219232D          

 12 13  0  0  0  0            999 V2000
   23.2735  -11.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8737  -13.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8737  -11.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734  -11.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2735  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6957  -13.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6957  -11.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4280  -12.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4280  -11.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735  -11.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002149

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H

> <INCHI_KEY>
MJKVTPMWOKAVMS-UHFFFAOYSA-N

> <FORMULA>
C9H6O3

> <MOLECULAR_WEIGHT>
162.1421

> <EXACT_MASS>
162.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.324546563266885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5365352673333332

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.79992247113424

> <JCHEM_PKA_STRONGEST_BASIC>
-2.822913911125884

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.51600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3 hydroxycoumarin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002149 (3 Hydroxycoumarin)

HMDB0002149
     RDKit          3D
3 Hydroxycoumarin
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0164    1.9746    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    1.2003    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    1.6588    0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    0.9068    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    1.3987    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    0.6051    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.7284   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -1.2206   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.4278   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.9599   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.1219   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.5870   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.4300    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.0392    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.3433   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -2.2565   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -2.0211   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -1.5470   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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
 11 12  1  0
 11  2  1  0
  9  4  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
 12 18  1  0
M  END
Download

PDB for HMDB0002149 (3 Hydroxycoumarin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      43.444 -21.358   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      40.831 -24.375   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      40.831 -21.358   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      44.750 -23.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.750 -22.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.444 -24.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.099 -24.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.099 -21.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.137 -23.621   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      47.466 -23.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.466 -22.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.137 -22.112   0.000  0.00  0.00           C+0
CONECT    1    5   12                                                       
CONECT    2    9                                                            
CONECT    3   12                                                            
CONECT    4    5    6    7                                                  
CONECT    5    1    4    8                                                  
CONECT    6    4    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    2    6   12                                                  
CONECT   10    7   11                                                       
CONECT   11    8   10                                                       
CONECT   12    1    3    9                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0002149 (3 Hydroxycoumarin)

COMPND    HMDB0002149
HETATM    1  O1  UNL     1       3.016   1.975   0.413  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.012   1.200   0.251  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.782   1.659   0.353  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.271   0.907   0.195  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.565   1.399   0.305  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.680   0.605   0.138  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.483  -0.728  -0.148  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.199  -1.221  -0.258  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.067  -0.428  -0.091  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.197  -0.960  -0.209  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.278  -0.122  -0.033  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.579  -0.587  -0.137  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.688   2.430   0.526  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.676   1.039   0.234  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.365  -1.343  -0.277  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.028  -2.256  -0.480  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.344  -2.021  -0.437  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.813  -1.547  -0.344  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   18
END
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SMILES for HMDB0002149 (3 Hydroxycoumarin)

OC1=CC2=CC=CC=C2OC1=O
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INCHI for HMDB0002149 (3 Hydroxycoumarin)

InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Hydroxy-2-benzopyroneHMDB
3-Hydroxy-2H-1-benzopyran-2-oneHMDB
3-Hydroxy-coumarinHMDB
3-HydroxycoumarinHMDB, MeSH
O-Hydroxyphenylpyruvic acid lactoneHMDB
Chemical FormulaC9H6O3
Average Molecular Weight162.1421
Monoisotopic Molecular Weight162.031694058
IUPAC Name3-hydroxy-2H-chromen-2-one
Traditional Name3 hydroxycoumarin
CAS Registry Number939-19-5
SMILES
OC1=CC2=CC=CC=C2OC1=O
InChI Identifier
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
InChI KeyMJKVTPMWOKAVMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct ParentHydroxycoumarins
Alternative Parents
Substituents
  • Hydroxycoumarin
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point369.90 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility19490 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.600 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.23 g/LALOGPS
logP1.09ALOGPS
logP1.54ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.8ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.52 m³·mol⁻¹ChemAxon
Polarizability15.32 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
DarkChem[M+H]+133.01231661259
DarkChem[M-H]-130.88131661259
DeepCCS[M+H]+123.40730932474
DeepCCS[M-H]-119.57630932474
DeepCCS[M-2H]-156.78530932474
DeepCCS[M+Na]+132.22830932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.832859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3 HydroxycoumarinOC1=CC2=CC=CC=C2OC1=O2553.2Standard polar33892256
3 HydroxycoumarinOC1=CC2=CC=CC=C2OC1=O1498.1Standard non polar33892256
3 HydroxycoumarinOC1=CC2=CC=CC=C2OC1=O1528.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3 Hydroxycoumarin,1TMS,isomer #1C[Si](C)(C)OC1=CC2=CC=CC=C2OC1=O1821.1Semi standard non polar33892256
3 Hydroxycoumarin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=CC=CC=C2OC1=O2096.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3 Hydroxycoumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-07w9-1900000000-854fe9e0cb277bdf02742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3 Hydroxycoumarin GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-4940000000-f94db70752f77b62d3062017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3 Hydroxycoumarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3 Hydroxycoumarin 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 - 3 Hydroxycoumarin 10V, Positive-QTOFsplash10-03di-0900000000-7d1955fa95d57eadbb552015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 20V, Positive-QTOFsplash10-03di-0900000000-6f0cd6d597527cbb163e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 40V, Positive-QTOFsplash10-066r-5900000000-b0999ba2a570cafbd94b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 10V, Negative-QTOFsplash10-03di-0900000000-bb3cef2e499cd852c2d72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 20V, Negative-QTOFsplash10-03di-0900000000-6946524fd577f85fc4132015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 40V, Negative-QTOFsplash10-0a4i-2900000000-68c22e3edc0cfd0c09752015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 10V, Negative-QTOFsplash10-03di-0900000000-c6c75fb4498190e47c4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 20V, Negative-QTOFsplash10-03di-0900000000-5039f3724d19f475efa42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 40V, Negative-QTOFsplash10-0a4i-1900000000-41ece3466fccae6e66c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 10V, Positive-QTOFsplash10-03di-0900000000-df7c992688619e206d432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 20V, Positive-QTOFsplash10-03di-0900000000-39e79b46a98ff761e88f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3 Hydroxycoumarin 40V, Positive-QTOFsplash10-056r-9500000000-f07c577da7800355d2362021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022869
KNApSAcK IDC00019143
Chemspider ID13061
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6512
PubChem Compound13650
PDB IDNot Available
ChEBI ID349245
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1418021
References
Synthesis ReferenceSun, Yi-feng; Song, Hua-can; Xu, Xiao-hang; Huang, Meng-wei; Xu, Zun-le. Synthesis of 3-aminocoumarin and its derivatives. Zhongshan Daxue Xuebao, Ziran Kexueban (2002), 41(6), 42-45.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. ARMSTRONG MD, SHAW KN, WALL PE: The phenolic acids of human urine; paper chromatography of phenolic acids. J Biol Chem. 1956 Jan;218(1):293-303. [PubMed:13278337 ]
  2. Farinola N, Piller NB: CYP2A6 polymorphisms: is there a role for pharmacogenomics in preventing coumarin-induced hepatotoxicity in lymphedema patients? Pharmacogenomics. 2007 Feb;8(2):151-8. [PubMed:17286538 ]

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
3 Hydroxycoumarin → 3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-3-yl)oxy]oxane-2-carboxylic aciddetails