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Showing metabocard for Umbelliferone (HMDB0029865)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:33:07 UTC
Update Date2023-02-21 17:19:19 UTC
HMDB IDHMDB0029865
Secondary Accession Numbers
  • HMDB29865
Metabolite Identification
Common NameUmbelliferone
DescriptionUmbelliferone, also known as 7-hydroxycoumarin or hydrangin, belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Umbelliferone is found, on average, in the highest concentration within anises (Pimpinella anisum) and beer. Umbelliferone has also been detected, but not quantified in, several different foods, such as nopals (Opuntia cochenillifera), nanking cherries (Prunus tomentosa), mamey sapotes (Pouteria sapota), japanese persimmons (Diospyros kaki), and chinese broccolis (Brassica alboglabra). This could make umbelliferone a potential biomarker for the consumption of these foods. Umbelliferone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Umbelliferone.
Structure
Data?1676999959
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029865 (Umbelliferone)

Umbelliferone
  Mrv1572001071617272D          

 12 13  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  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
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
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3D MOL for HMDB0029865 (Umbelliferone)

HMDB0029865
     RDKit          3D
Umbelliferone
 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.6808   -1.5134    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.8666    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    0.5133    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.2879    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.6419    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    1.3981    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.7342    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.6306    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.2367    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.3408    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.7292    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -1.4189    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    0.9699    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.3616   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    2.4825    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.2974    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -1.5432   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -2.4075    0.5268 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 11  5  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0029865 (Umbelliferone)

Umbelliferone
  Mrv1572001071617272D          

 12 13  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  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
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029865

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)C=CC(=O)O2

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

> <INCHI_KEY>
ORHBXUUXSCNDEV-UHFFFAOYSA-N

> <FORMULA>
C9H6O3

> <MOLECULAR_WEIGHT>
162.144

> <EXACT_MASS>
162.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.369727808099249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4797942936666666

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8357602201831815

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940639034952481

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.5295

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
umbelliferone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029865 (Umbelliferone)

HMDB0029865
     RDKit          3D
Umbelliferone
 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.6808   -1.5134    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.8666    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    0.5133    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.2879    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.6419    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    1.3981    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.7342    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.6306    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -1.2367    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -1.3408    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.7292    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -1.4189    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    0.9699    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    2.3616   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    2.4825    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.2974    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -1.5432   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -2.4075    0.5268 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 11  5  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0029865 (Umbelliferone)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Umbelliferone                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0029865 (Umbelliferone)

COMPND    HMDB0029865
HETATM    1  O1  UNL     1      -3.681  -1.513   0.248  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.592  -0.867   0.235  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.712   0.513   0.105  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.569   1.288   0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.356   0.642   0.193  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.822   1.398   0.174  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.031   0.734   0.285  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.124  -0.631   0.413  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.367  -1.237   0.520  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.934  -1.341   0.427  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.292  -0.729   0.320  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.419  -1.419   0.335  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.692   0.970   0.022  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.600   2.362  -0.015  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.785   2.483   0.074  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.964   1.297   0.274  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.871  -1.543  -0.305  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.014  -2.408   0.527  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   12
END
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SMILES for HMDB0029865 (Umbelliferone)

OC1=CC2=C(C=C1)C=CC(=O)O2
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INCHI for HMDB0029865 (Umbelliferone)

InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-Hydroxy-2H-1-benzopyran-2-oneChEBI
7-HydroxycoumarinChEBI
beta-UmbelliferoneChEBI
HydranginChEBI
SkimmetinChEBI
b-UmbelliferoneGenerator
Β-umbelliferoneGenerator
7-Hydroxy-2H-chromen-2-oneHMDB
7-Hydroxy-coumarinHMDB
7-Hydroxycoumarin sulfateHMDB, MeSH
7-Hydroxycoumarin sulphateHMDB
7-Hydroxycoumarin, 14C-labeledHMDB, MeSH
7-OxycoumarinHMDB
beta -UmbelliferoneHMDB
HydrangineHMDB
SkimmetineHMDB
UmbelliferonHMDB
Umbelliferone (hydrangin, skimmetin)HMDB
Chemical FormulaC9H6O3
Average Molecular Weight162.144
Monoisotopic Molecular Weight162.031694053
IUPAC Name7-hydroxy-2H-chromen-2-one
Traditional Nameumbelliferone
CAS Registry Number93-35-6
SMILES
OC1=CC2=C(C=C1)C=CC(=O)O2
InChI Identifier
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
InChI KeyORHBXUUXSCNDEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point230 - 232 °CNot Available
Boiling Point382.08 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11380 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.580 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker130.56530932474
[M-H]-Not Available130.565http://allccs.zhulab.cn/database/detail?ID=AllCCS00001940
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.38 g/LALOGPS
logP1.85ALOGPS
logP1.48ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.84ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.53 m³·mol⁻¹ChemAxon
Polarizability15.37 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]+132.63231661259
DarkChem[M-H]-130.01831661259
DeepCCS[M+H]+134.93430932474
DeepCCS[M-H]-131.61630932474
DeepCCS[M-2H]-168.71430932474
DeepCCS[M+Na]+144.14230932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.832859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-130.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
UmbelliferoneOC1=CC2=C(C=C1)C=CC(=O)O22870.3Standard polar33892256
UmbelliferoneOC1=CC2=C(C=C1)C=CC(=O)O21776.5Standard non polar33892256
UmbelliferoneOC1=CC2=C(C=C1)C=CC(=O)O21891.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Umbelliferone,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2C=CC(=O)OC2=C11871.2Semi standard non polar33892256
Umbelliferone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC(=O)OC2=C12132.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)splash10-03gi-9700000000-61b0cf13acd34fc7ef622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)splash10-03di-6900000000-dedc215fac13e97ee7692017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)splash10-03gi-9700000000-61b0cf13acd34fc7ef622018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)splash10-03di-6900000000-dedc215fac13e97ee7692018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Umbelliferone GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ai-0900000000-0624e9db800b4bf28fbb2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Umbelliferone GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-5940000000-389049e95813b961c56b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Umbelliferone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03e9-6900000000-0be270410ca1ed2de5312015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF 10V, Negative-QTOFsplash10-0kmi-0920000000-2cd49ad40f2f08fee3ab2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF 20V, Negative-QTOFsplash10-0kmi-0920000000-2cd49ad40f2f08fee3ab2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF 30V, Negative-QTOFsplash10-0kmi-0920000000-2cd49ad40f2f08fee3ab2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF , Negative-QTOFsplash10-0kmi-0920000000-2cd49ad40f2f08fee3ab2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF 10V, Negative-QTOFsplash10-03di-0900000000-1c416a1d92a90a4424ff2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF 20V, Negative-QTOFsplash10-03e9-0900000000-ceab22ae6ab894db98ee2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF 30V, Negative-QTOFsplash10-001i-0900000000-9f3b0c63320b7a16d26f2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF , Negative-QTOFsplash10-03di-0900000000-26b715dfa168a96a7f792017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone ESI-TOF 10V, Negative-QTOFsplash10-03di-0900000000-1349a86992b0b49b6c462017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone DI-ESI-qTof , Positive-QTOFsplash10-03di-0900000000-a4062ec204d8a8bbf5572017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone DI-ESI-qTof , Negative-QTOFsplash10-03e9-0900000000-1243c09e68f71ea9dbc92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOFsplash10-03di-0900000000-a0363e87c8dfdf5684e12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOFsplash10-03di-0900000000-ef5555622fcf5901817a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOFsplash10-01q9-0900000000-0a23407c9d3acb3a96462017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOFsplash10-0089-3900000000-b06b1adaffe70bae68292017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone Linear Ion Trap , negative-QTOFsplash10-03di-0900000000-18c4c14a01ab29d764d22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone Linear Ion Trap , negative-QTOFsplash10-03di-0900000000-f9da00f6ddcb61b14a8c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone LC-ESI-TOF , negative-QTOFsplash10-03e9-0900000000-ceab22ae6ab894db98ee2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Umbelliferone LC-ESI-TOF , negative-QTOFsplash10-001i-0900000000-9f3b0c63320b7a16d26f2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone 10V, Positive-QTOFsplash10-03di-0900000000-bafe152884074efd6ae42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone 20V, Positive-QTOFsplash10-03di-0900000000-ba2ab3999b706f4fba942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone 40V, Positive-QTOFsplash10-014j-3900000000-94ba274c0fe68fcd55452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone 10V, Negative-QTOFsplash10-03di-0900000000-a37e719efb7afa07f7072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone 20V, Negative-QTOFsplash10-03di-0900000000-a5780fb402be64e17c802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbelliferone 40V, Negative-QTOFsplash10-014i-3900000000-f5ab2c793215524c01ec2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified0.13 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID641
FooDB IDFDB001094
KNApSAcK IDC00002503
Chemspider ID4444774
KEGG Compound IDC09315
BioCyc IDCPD-8186
BiGG IDNot Available
Wikipedia LinkUmbelliferone
METLIN IDNot Available
PubChem Compound5281426
PDB ID07L
ChEBI ID27510
Food Biomarker OntologyNot Available
VMH IDHCOUMARIN
MarkerDB IDNot Available
Good Scents IDrw1027521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gok E: Investigation of binding properties of umbelliferone (7hydroxycoumarin) to lysozyme. J Fluoresc. 2013 Mar;23(2):333-8. doi: 10.1007/s10895-012-1151-0. Epub 2012 Dec 8. [PubMed:23224618 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

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
Umbelliferone → 3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic aciddetails