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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:33:07 UTC

Update Date

2023-02-21 17:19:19 UTC

HMDB ID

HMDB0029865

Secondary Accession Numbers

HMDB29865

Metabolite Identification

Common Name

Umbelliferone

Description

Umbelliferone, 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-2H-1-benzopyran-2-one	ChEBI
7-Hydroxycoumarin	ChEBI
beta-Umbelliferone	ChEBI
Hydrangin	ChEBI
Skimmetin	ChEBI
b-Umbelliferone	Generator
Β-umbelliferone	Generator
7-Hydroxy-2H-chromen-2-one	HMDB
7-Hydroxy-coumarin	HMDB
7-Hydroxycoumarin sulfate	HMDB, MeSH
7-Hydroxycoumarin sulphate	HMDB
7-Hydroxycoumarin, 14C-labeled	HMDB, MeSH
7-Oxycoumarin	HMDB
beta -Umbelliferone	HMDB
Hydrangine	HMDB
Skimmetine	HMDB
Umbelliferon	HMDB
Umbelliferone (hydrangin, skimmetin)	HMDB

Chemical Formula

C₉H₆O₃

Average Molecular Weight

162.144

Monoisotopic Molecular Weight

162.031694053

IUPAC Name

7-hydroxy-2H-chromen-2-one

Traditional Name

umbelliferone

CAS Registry Number

93-35-6

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 Key

ORHBXUUXSCNDEV-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxycoumarin (CHEBI:27510 )
coumarins (C09315 )
a coumarin (CPD-8186 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °C	Not Available
Boiling Point	382.08 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	11380 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.580 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	130.565	30932474
[M-H]-	Not Available	130.565	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001940

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.38 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.48	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.53 m³·mol⁻¹	ChemAxon
Polarizability	15.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.632	31661259
DarkChem	[M-H]-	130.018	31661259
DeepCCS	[M+H]+	134.934	30932474
DeepCCS	[M-H]-	131.616	30932474
DeepCCS	[M-2H]-	168.714	30932474
DeepCCS	[M+Na]+	144.142	30932474
AllCCS	[M+H]+	132.1	32859911
AllCCS	[M+H-H2O]+	127.3	32859911
AllCCS	[M+NH4]+	136.5	32859911
AllCCS	[M+Na]+	137.8	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	130.0	32859911
AllCCS	[M+HCOO]-	130.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.6 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0846 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	38.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1369.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	394.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	142.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	239.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	152.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	439.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	400.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	860.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	319.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1126.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	455.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	116.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Umbelliferone	OC1=CC2=C(C=C1)C=CC(=O)O2	2870.3	Standard polar	33892256
Umbelliferone	OC1=CC2=C(C=C1)C=CC(=O)O2	1776.5	Standard non polar	33892256
Umbelliferone	OC1=CC2=C(C=C1)C=CC(=O)O2	1891.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Umbelliferone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C=CC(=O)OC2=C1	1871.2	Semi standard non polar	33892256
Umbelliferone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC(=O)OC2=C1	2132.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)	splash10-03gi-9700000000-61b0cf13acd34fc7ef62	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)	splash10-03di-6900000000-dedc215fac13e97ee769	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)	splash10-03gi-9700000000-61b0cf13acd34fc7ef62	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Umbelliferone EI-B (Non-derivatized)	splash10-03di-6900000000-dedc215fac13e97ee769	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umbelliferone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-0900000000-0624e9db800b4bf28fbb	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umbelliferone GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-5940000000-389049e95813b961c56b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Umbelliferone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03e9-6900000000-0be270410ca1ed2de531	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF 10V, Negative-QTOF	splash10-0kmi-0920000000-2cd49ad40f2f08fee3ab	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF 20V, Negative-QTOF	splash10-0kmi-0920000000-2cd49ad40f2f08fee3ab	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF 30V, Negative-QTOF	splash10-0kmi-0920000000-2cd49ad40f2f08fee3ab	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF , Negative-QTOF	splash10-0kmi-0920000000-2cd49ad40f2f08fee3ab	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF 10V, Negative-QTOF	splash10-03di-0900000000-1c416a1d92a90a4424ff	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF 20V, Negative-QTOF	splash10-03e9-0900000000-ceab22ae6ab894db98ee	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF 30V, Negative-QTOF	splash10-001i-0900000000-9f3b0c63320b7a16d26f	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF , Negative-QTOF	splash10-03di-0900000000-26b715dfa168a96a7f79	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone ESI-TOF 10V, Negative-QTOF	splash10-03di-0900000000-1349a86992b0b49b6c46	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone DI-ESI-qTof , Positive-QTOF	splash10-03di-0900000000-a4062ec204d8a8bbf557	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone DI-ESI-qTof , Negative-QTOF	splash10-03e9-0900000000-1243c09e68f71ea9dbc9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOF	splash10-03di-0900000000-a0363e87c8dfdf5684e1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOF	splash10-03di-0900000000-ef5555622fcf5901817a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOF	splash10-01q9-0900000000-0a23407c9d3acb3a9646	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone LC-ESI-QTOF , negative-QTOF	splash10-0089-3900000000-b06b1adaffe70bae6829	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone Linear Ion Trap , negative-QTOF	splash10-03di-0900000000-18c4c14a01ab29d764d2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone Linear Ion Trap , negative-QTOF	splash10-03di-0900000000-f9da00f6ddcb61b14a8c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone LC-ESI-TOF , negative-QTOF	splash10-03e9-0900000000-ceab22ae6ab894db98ee	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Umbelliferone LC-ESI-TOF , negative-QTOF	splash10-001i-0900000000-9f3b0c63320b7a16d26f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone 10V, Positive-QTOF	splash10-03di-0900000000-bafe152884074efd6ae4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone 20V, Positive-QTOF	splash10-03di-0900000000-ba2ab3999b706f4fba94	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone 40V, Positive-QTOF	splash10-014j-3900000000-94ba274c0fe68fcd5545	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone 10V, Negative-QTOF	splash10-03di-0900000000-a37e719efb7afa07f707	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone 20V, Negative-QTOF	splash10-03di-0900000000-a5780fb402be64e17c80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone 40V, Negative-QTOF	splash10-014i-3900000000-f5ab2c793215524c01ec	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.13 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Umbelliferone

METLIN ID

Not Available

PubChem Compound

5281426

PDB ID

07L

ChEBI ID

27510

Food Biomarker Ontology

Not Available

VMH ID

HCOUMARIN

MarkerDB ID

Not Available

Good Scents ID

rw1027521

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). 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 acid	details

Showing metabocard for Umbelliferone (HMDB0029865)

MOL for HMDB0029865 (Umbelliferone)

3D MOL for HMDB0029865 (Umbelliferone)

3D SDF for HMDB0029865 (Umbelliferone)

3D-SDF for HMDB0029865 (Umbelliferone)

PDB for HMDB0029865 (Umbelliferone)

3D PDB for HMDB0029865 (Umbelliferone)

SMILES for HMDB0029865 (Umbelliferone)

INCHI for HMDB0029865 (Umbelliferone)

Structure for HMDB0029865 (Umbelliferone)

3D Structure for HMDB0029865 (Umbelliferone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

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