PhytoHub: Showing entry for 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one-hex-hex

2,4-dihydroxy-1,4-benzoxazine-3(4H)-one-hex-hex

Identification

PhytoHub ID

PHUB002304

Name

2,4-dihydroxy-1,4-benzoxazine-3(4H)-one-hex-hex

Systematic Name

Not Available

Synonyms

DIBOA-dihexoside
DIBOA-hex-hex

CAS Number

Not Available

Average Mass

505.429

Monoisotopic Mass

505.143154553

Chemical Formula

C₂₀H₂₇NO₁₄

IUPAC Name

2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

InChI Key

XCAANHSYSCAIDI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C20H27NO14/c22-5-9-11(24)12(25)14(27)18(32-9)34-16-10(6-23)33-19(15(28)13(16)26)35-20-17(29)21(30)7-3-1-2-4-8(7)31-20/h1-4,9-16,18-20,22-28,30H,5-6H2

SMILES

OCC1OC(OC2C(O)C(O)C(OC3OC4=CC=CC=C4N(O)C3=O)OC2CO)C(O)C(O)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.26e+01 g/l
LogS (ALOGPS): -0.98
LogP (ALOGPS): -1.70
Hydrogen Acceptors: 14
Hydrogen Donors: 8
Rotatable Bond Count: 6
Polar Surface Area: 228.29999999999995
Refractivity: 106.83389999999999
Polarizability: 46.862334319626584
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.9810835652988272
pKa (strongest acidic): 7.8974090123473415
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Miscellaneous N-containing compound metabolites
Sub-class: Hydroxamic acid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
2,4-Dihydroxy-1,4-benzoxazin-3-one	N-containing compounds	Miscellaneous N-containing compounds	Not Available	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(152.03215,0.18218218);(162.01871,0.76376376);(163.01872,0.15415415);(180.02222,0.29129129);(504.12875,1.0);(504.14383,0.41841842)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(152.03215,0.18181818);(162.01871,0.76363636);(163.01872,0.15454545);(180.02222,0.29090909);(504.12875,1.0);(504.14383,0.41818182)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(152.032,0.182);(162.019,0.764);(163.019,0.155);(180.022,0.291);(504.129,1.0);(504.144,0.418)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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-1,4-benzoxazine-3(4H)-one-hex-hex