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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:20:12 UTC

Update Date

2023-02-21 17:26:20 UTC

HMDB ID

HMDB0038054

Secondary Accession Numbers

HMDB38054

Metabolite Identification

Common Name

(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one

Description

(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make (R)-2,7-dihydroxy-2H-1,4-benzoxazin-3(4H)-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one.

Structure

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

  Mrv0541 02241209182D          

 13 14  0  0  0  0            999 V2000
   -0.0394   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    1.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    2.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038054

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC2=C(NC1=O)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)

> <INCHI_KEY>
HDRDOKTYPONKPM-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.1455

> <EXACT_MASS>
181.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.391774036808876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.1623089316666665

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.20451258201855

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307025961294023

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9381430068713845

> <JCHEM_POLAR_SURFACE_AREA>
78.78999999999999

> <JCHEM_REFRACTIVITY>
44.004400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dihydroxy-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.074  -1.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.074  -0.374   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.273   0.374   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.273   1.873   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.273   0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.622  -0.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.622  -1.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.273  -2.622   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.273  -4.121   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.074   4.121   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.074   2.622   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.273   1.873   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.622   2.622   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2   12                                                       
CONECT    4    5   11                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₇NO₄

Average Molecular Weight

181.1455

Monoisotopic Molecular Weight

181.037507717

IUPAC Name

2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

2,7-dihydroxy-2,4-dihydro-1,4-benzoxazin-3-one

CAS Registry Number

Not Available

SMILES

OC1OC2=C(NC1=O)C=CC(O)=C2

InChI Identifier

InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)

InChI Key

HDRDOKTYPONKPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Benzoxazinones

Direct Parent

Benzoxazinones

Alternative Parents

Substituents

Benzoxazinone
Benzomorpholine
1-hydroxy-2-unsubstituted benzenoid
Oxazinane
Benzenoid
Carboxamide group
Hemiacetal
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038054)
Cytoplasm (HMDB: HMDB0038054)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038054)

Source

Exogenous

Exogenous (HMDB: HMDB0038054)

Food

Food (HMDB: HMDB0038054)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Poaceae (HMDB: HMDB0038054)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038054)

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
Water Solubility	25.2 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	0.16	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44 m³·mol⁻¹	ChemAxon
Polarizability	16.39 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
DarkChem	[M+H]+	138.307	31661259
DarkChem	[M-H]-	135.635	31661259
DeepCCS	[M+H]+	141.167	30932474
DeepCCS	[M-H]-	137.448	30932474
DeepCCS	[M-2H]-	174.791	30932474
DeepCCS	[M+Na]+	150.33	30932474
AllCCS	[M+H]+	139.4	32859911
AllCCS	[M+H-H2O]+	135.0	32859911
AllCCS	[M+NH4]+	143.5	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	135.9	32859911
AllCCS	[M+Na-2H]-	136.3	32859911
AllCCS	[M+HCOO]-	136.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	OC1OC2=C(NC1=O)C=CC(O)=C2	3194.7	Standard polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	OC1OC2=C(NC1=O)C=CC(O)=C2	1839.2	Standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	OC1OC2=C(NC1=O)C=CC(O)=C2	2034.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TMS,isomer #1	C[Si](C)(C)OC1OC2=CC(O)=CC=C2NC1=O	1939.3	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2NC(=O)C(O)OC2=C1	2044.8	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(O)OC2=CC(O)=CC=C21	1877.9	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2NC(=O)C(O[Si](C)(C)C)OC2=C1	2030.1	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TMS,isomer #2	C[Si](C)(C)OC1OC2=CC(O)=CC=C2N([Si](C)(C)C)C1=O	1831.7	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)OC(O)C(=O)N2[Si](C)(C)C	1919.9	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	1932.5	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	1997.1	Standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC2=CC(O)=CC=C2NC1=O	2205.6	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(O)OC2=C1	2294.7	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(O)OC2=CC(O)=CC=C21	2137.4	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(O[Si](C)(C)C(C)(C)C)OC2=C1	2502.9	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC2=CC(O)=CC=C2N([Si](C)(C)C(C)(C)C)C1=O	2335.9	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(O)C(=O)N2[Si](C)(C)C(C)(C)C	2411.8	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2627.3	Semi standard non polar	33892256
(R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2693.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-0900000000-c8440108e80de6047fac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one GC-MS (2 TMS) - 70eV, Positive	splash10-00di-6593000000-f11f67ce7c5be0234307	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Positive-QTOF	splash10-001i-0900000000-076b3ad046604af0ac76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Positive-QTOF	splash10-0zgi-2900000000-f7a8a33c02dc70f454e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Positive-QTOF	splash10-0bt9-7900000000-b3a43f5ed88998cff58d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Negative-QTOF	splash10-001i-0900000000-eb7dda54bb708cd09f53	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Negative-QTOF	splash10-001i-0900000000-30c117a9d1246c2a7540	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Negative-QTOF	splash10-0006-9400000000-fb35001baccdf0907391	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Negative-QTOF	splash10-001i-0900000000-4118c8c70f87af56352e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Negative-QTOF	splash10-0089-0900000000-560f09e210e8dca9dd83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Negative-QTOF	splash10-00xu-8900000000-8583394d4958cf014047	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 10V, Positive-QTOF	splash10-001i-0900000000-c6abe9f66b3c0319a6c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 20V, Positive-QTOF	splash10-001i-0900000000-c496184642eaae1e276b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 40V, Positive-QTOF	splash10-0a59-7900000000-0d9b2865cdfe0bd11dda	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017265

KNApSAcK ID

Not Available

Chemspider ID

9249163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11074014

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one (HMDB0038054)

MOL for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

3D MOL for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

3D SDF for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

3D-SDF for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

PDB for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

3D PDB for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

SMILES for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

INCHI for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

Structure for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

3D Structure for HMDB0038054 ((R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra