PhytoHub: Showing entry for 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one

2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID

PHUB002290

Name

2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one

Systematic Name

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

Synonyms

DIMBOA

CAS Number

15893-52-4

Average Mass

211.173

Monoisotopic Mass

211.048072394

Chemical Formula

C₉H₉NO₅

IUPAC Name

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

InChI Key

GDNZNIJPBQATCZ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3

SMILES

COC1=CC2=C(C=C1)N(O)C(=O)C(O)O2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.46e+01 g/l
LogS (ALOGPS): -0.93
LogP (ALOGPS): 0.13
Hydrogen Acceptors: 5
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 79.23000000000002
Refractivity: 48.4705
Polarizability: 19.286126494345062
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.649065621954125
pKa (strongest acidic): 7.847779965290949
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Miscellaneous N-containing compounds
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(110.06411,0.21221221);(111.00232,0.18218218);(111.03958,0.16116116);(112.04439,0.27227227);(122.9767,0.2022022);(138.04504,0.18218218);(138.06165,0.65665666);(139.04196,1.0);(166.03969,0.25225225);(170.97816,0.23223223);(171.03661,0.17217217);(177.03011,0.27227227);(181.95047,0.17217217)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(110.06411,0.21212121);(111.00232,0.18181818);(111.03958,0.16161616);(112.04439,0.27272727);(122.9767,0.2020202);(138.04504,0.18181818);(138.06165,0.65656566);(139.04196,1.0);(166.03969,0.25252525);(170.97816,0.23232323);(171.03661,0.17171717);(177.03011,0.27272727);(181.95047,0.17171717)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(110.064,0.212);(111.002,0.182);(111.04,0.162);(112.044,0.273);(122.977,0.202);(138.045,0.182);(138.062,0.657);(139.042,1.0);(166.04,0.253);(170.978,0.232);(171.037,0.172);(177.03,0.273);(181.95,0.172)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one