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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (1) Show 2 proteins XML

enzymes (1)transporters (1) Show 2 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 15:51:50 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240465

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methylumbelliferone sulfate

Description

4-Methylumbelliferone sulfate, also known as 7-sulfooxy-4-methylcoumarin or hymecromone 7-sulfate, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 4-Methylumbelliferone sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-Methylumbelliferone sulfate.

Structure

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


  Mrv1652310081917512D          

 17 18  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    4.2868    0.8250    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
    3.5724    1.2375    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240465

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)

> <INCHI_KEY>
FUYLLJCBCKRIAL-UHFFFAOYSA-N

> <FORMULA>
C10H8O6S

> <MOLECULAR_WEIGHT>
256.23

> <EXACT_MASS>
256.004159152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.734811404066637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methyl-2-oxo-2H-chromen-7-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
1.3038755523333332

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3172372512717567

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950925780746796

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
57.803300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylumbelliferyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6   10                                                       
CONECT    5    7    9                                                       
CONECT    6    1    4    8                                                  
CONECT    7    2    5   16                                                  
CONECT    8    3    6    9                                                  
CONECT    9    5    8   15                                                  
CONECT   10    4   11   15                                                  
CONECT   11   10                                                            
CONECT   12   17                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15    9   10                                                       
CONECT   16    7   17                                                       
CONECT   17   12   13   14   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate	ChEBI
(4-Methyl-2-oxochromen-7-yl) hydrogen sulfate	ChEBI
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulfate	ChEBI
4-Methyl-7-(sulfooxy)-2H-1-benzopyran-2-one	ChEBI
4-Methylumbelliferyl sulfate	ChEBI
7-Sulfooxy-4-methylcoumarin	ChEBI
Hymecromone 7-sulfate	ChEBI
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfuric acid	Generator
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulphate	Generator
(4-Methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulphuric acid	Generator
(4-Methyl-2-oxochromen-7-yl) hydrogen sulfuric acid	Generator
(4-Methyl-2-oxochromen-7-yl) hydrogen sulphate	Generator
(4-Methyl-2-oxochromen-7-yl) hydrogen sulphuric acid	Generator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulfuric acid	Generator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulphate	Generator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl hydrogen sulphuric acid	Generator
4-Methyl-7-(sulphooxy)-2H-1-benzopyran-2-one	Generator
4-Methylumbelliferyl sulfuric acid	Generator
4-Methylumbelliferyl sulphate	Generator
4-Methylumbelliferyl sulphuric acid	Generator
7-Sulphooxy-4-methylcoumarin	Generator
Hymecromone 7-sulfuric acid	Generator
Hymecromone 7-sulphate	Generator
Hymecromone 7-sulphuric acid	Generator
4-Methylumbelliferone sulfuric acid	Generator
4-Methylumbelliferone sulphate	Generator
4-Methylumbelliferone sulphuric acid	Generator
4-Methylumbelliferyl sulfate, potassium salt	HMDB
Hymecromone sulfate	HMDB
4-Methylumbelliferone sulfate	MeSH

Chemical Formula

C₁₀H₈O₆S

Average Molecular Weight

256.23

Monoisotopic Molecular Weight

256.004159152

IUPAC Name

(4-methyl-2-oxo-2H-chromen-7-yl)oxidanesulfonic acid

Traditional Name

4-methylumbelliferyl sulfate

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2

InChI Identifier

InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)

InChI Key

FUYLLJCBCKRIAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
Arylsulfate
1-benzopyran
Pyranone
Pyran
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

heterocyclyl sulfate (CHEBI:1905 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240465)

Food

Fruit

Fruits (HMDB: HMDB0240465)

Vegetable

Vegetables (HMDB: HMDB0240465)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.23	ALOGPS
logP	1.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.8 m³·mol⁻¹	ChemAxon
Polarizability	22.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	155.445	30932474
DeepCCS	[M-H]-	153.087	30932474
DeepCCS	[M-2H]-	185.973	30932474
DeepCCS	[M+Na]+	161.538	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	157.4	32859911
AllCCS	[M+Na]+	158.4	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	148.9	32859911
AllCCS	[M+HCOO]-	148.8	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.	5.69 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8134 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1429.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	372.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	414.4 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	466.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	927.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	341.7 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	1282.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.9 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	135.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylumbelliferone sulfate	CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2	3679.3	Standard polar	33892256
4-Methylumbelliferone sulfate	CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2	2011.6	Standard non polar	33892256
4-Methylumbelliferone sulfate	CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2	2374.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methylumbelliferone sulfate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C12	2348.9	Semi standard non polar	33892256
4-Methylumbelliferone sulfate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C12	2263.0	Standard non polar	33892256
4-Methylumbelliferone sulfate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC=C12	3326.7	Standard polar	33892256
4-Methylumbelliferone sulfate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C12	2622.8	Semi standard non polar	33892256
4-Methylumbelliferone sulfate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C12	2516.0	Standard non polar	33892256
4-Methylumbelliferone sulfate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C12	3305.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylumbelliferone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0940000000-a14a90a2ac037be09563	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylumbelliferone sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylumbelliferone sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 35V, Negative-QTOF	splash10-004i-0910000000-c269b5fdf24c1c303f29	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 10V, Positive-QTOF	splash10-0a4i-0090000000-15cf418a570b6c37ea51	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 20V, Positive-QTOF	splash10-056r-1950000000-f28ca826520af3bb005f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 40V, Positive-QTOF	splash10-014i-5960000000-21db759298926842f3ac	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 10V, Negative-QTOF	splash10-0udi-0090000000-12cbe1951082a9bf106b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 20V, Negative-QTOF	splash10-004i-0930000000-24c5a4db870b2c35cabb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 40V, Negative-QTOF	splash10-0059-0900000000-a35acd7f4469dd6fab99	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 10V, Positive-QTOF	splash10-0a4i-0090000000-5b9f7d52f1fc52a9b84e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 20V, Positive-QTOF	splash10-056r-0970000000-67782fb8c4bdb9b1e1c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 40V, Positive-QTOF	splash10-0159-1900000000-efb543f9a93f796e206d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 10V, Negative-QTOF	splash10-0udi-0090000000-13c5138dc454abc467e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 20V, Negative-QTOF	splash10-0udi-0090000000-13c5138dc454abc467e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone sulfate 40V, Negative-QTOF	splash10-00o4-3910000000-f209dae28c0eb00e40c3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

Not Available

FooDB ID

FDB093644

KNApSAcK ID

Not Available

Chemspider ID

76536

KEGG Compound ID

C11585

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

1905

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Broad substrate specificity ATP-binding cassette transporter ABCG2

General function:: Not Available
Specific function:: Broad substrate specificity ATP-dependent transporter of the ATP-binding cassette (ABC) family that actively extrudes a wide variety of physiological compounds, dietary toxins and xenobiotics from cells (PubMed:10485464, PubMed:12477054, PubMed:12429862, PubMed:17145775, PubMed:30042379). Involved in porphyrin homeostasis, mediating the export of protoporphyrin IX (PPIX) from both mitochondria to cytosol and cytosol to extracellular space, it also functions in the cellular export of heme (PubMed:12429862, PubMed:15044468). Also mediates the efflux of sphingosine-1-P from cells (By similarity). Acts as a urate exporter functioning in both renal and extrarenal urate excretion (By similarity). In kidney, it also functions as a physiological exporter of the uremic toxin indoxyl sulfate (PubMed:30042379). Also involved in the excretion of steroids like estrone 3-sulfate/E1S, 3beta-sulfooxy-androst-5-en-17-one/DHEAS, and other sulfate conjugates (By similarity). Mediates the secretion of the riboflavin and biotin vitamins into milk (PubMed:17145775). Extrudes pheophorbide a, a phototoxic porphyrin catabolite of chlorophyll, reducing its bioavailability (PubMed:12429862). Plays an important role in the exclusion of xenobiotics from the brain (PubMed:10485464). It confers to cells a resistance to multiple drugs and other xenobiotics including mitoxantrone, pheophorbide, camptothecin, methotrexate, azidothymidine, and the anthracyclines daunorubicin and doxorubicin, through the control of their efflux (PubMed:12477054). In placenta, it limits the penetration of drugs from the maternal plasma into the fetus (PubMed:12429862). May play a role in early stem cell self-renewal by blocking differentiation (Probable).
Gene Name:: ABCG2
Uniprot ID:: Q7TMS5
Molecular weight:: 72977.13

Transporters

Enzyme Details

1. ATP-binding cassette sub-family G member 2

General function:: Involved in ATP binding
Specific function:: Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:: ABCG2
Uniprot ID:: Q9UNQ0
Molecular weight:: 72313.5

Showing metabocard for 4-Methylumbelliferone sulfate (HMDB0240465)

MOL for HMDB0240465 (4-Methylumbelliferone sulfate)

3D MOL for HMDB0240465 (4-Methylumbelliferone sulfate)

3D SDF for HMDB0240465 (4-Methylumbelliferone sulfate)

3D-SDF for HMDB0240465 (4-Methylumbelliferone sulfate)

PDB for HMDB0240465 (4-Methylumbelliferone sulfate)

3D PDB for HMDB0240465 (4-Methylumbelliferone sulfate)

SMILES for HMDB0240465 (4-Methylumbelliferone sulfate)

INCHI for HMDB0240465 (4-Methylumbelliferone sulfate)

Structure for HMDB0240465 (4-Methylumbelliferone sulfate)

3D Structure for HMDB0240465 (4-Methylumbelliferone sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters