PhytoHub: Showing entry for HDMBOA glucoside

HDMBOA glucoside

Identification

PhytoHub ID

PHUB002308

Name

HDMBOA glucoside

Systematic Name

4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

Synonyms

4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-o
HDMBOA + O-Hex
HDMBOA-Glc

CAS Number

113565-33-6

Average Mass

387.341

Monoisotopic Mass

387.11654588

Chemical Formula

C₁₆H₂₁NO₁₀

IUPAC Name

4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

InChI Key

UOASSFRPBORTCT-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3

SMILES

CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.82e+01 g/l
LogS (ALOGPS): -1.33
LogP (ALOGPS): -0.53
Hydrogen Acceptors: 10
Hydrogen Donors: 4
Rotatable Bond Count: 5
Polar Surface Area: 147.38
Refractivity: 85.36610000000002
Polarizability: 36.73271461259398
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.981084922435305
pKa (strongest acidic): 12.206385274237205
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
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	(59.01723,0.004004);(69.03246,0.00500501);(85.02874,0.00600601);(85.03712,0.004004);(94.04156,0.003003);(94.06717,0.003003);(95.03838,0.004004);(95.05177,0.02002002);(97.02644,0.00800801);(107.02243,0.003003);(107.05206,0.003003);(110.05445,0.01601602);(110.06297,0.02702703);(111.06518,0.00700701);(115.03609,0.01001001);(122.0616,0.03903904);(123.04394,0.07107107);(123.04869,0.02202202);(123.06165,0.004004);(124.04445,0.003003);(124.61375,0.004004);(125.96405,0.00500501);(134.01292,0.003003);(134.02579,0.01001001);(137.05685,0.004004);(138.04581,0.003003);(138.05566,0.03703704);(139.06235,0.00800801);(145.0448,0.003003);(145.05585,0.00500501);(149.04216,0.00500501);(149.05376,0.004004);(150.01866,0.01301301);(150.05557,0.00600601);(151.02733,0.004004);(154.04247,0.00600601);(154.05763,0.00600601);(156.01965,0.003003);(165.0479,0.01501502);(165.05475,0.00800801);(166.02512,0.01801802);(166.05083,1.0);(166.10948,0.004004);(167.05153,0.0950951);(168.03769,0.00500501);(168.05327,0.00900901);(175.65192,0.004004);(180.07327,0.00600601);(184.49664,0.004004);(192.18491,0.003003);(193.9821,0.01001001);(194.01056,0.00600601);(194.01801,0.00500501);(194.04695,0.35135135);(194.45831,0.003003);(195.04579,0.02902903);(195.05577,0.00800801);(196.05432,0.01801802);(208.05873,0.02702703);(209.05782,0.01001001);(225.05679,0.00800801);(225.46432,0.003003);(226.05545,0.01901902);(226.07164,0.3043043);(227.07726,0.06506507);(228.0721,0.01101101);(250.72659,0.003003);(275.21777,0.00600601);(303.98697,0.003003);(321.07422,0.00500501);(328.20096,0.003003);(340.98468,0.004004);(359.63513,0.003003);(372.28705,0.003003);(388.13229,0.01501502)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(59.01723,0.0042743);(69.03246,0.00538933);(85.02874,0.00613269);(85.03712,0.00371678);(94.04156,0.00315926);(94.06717,0.00315926);(95.03838,0.00408846);(95.05177,0.0204423);(97.02644,0.0076194);(107.02243,0.00297343);(107.05206,0.00315926);(110.05445,0.01635384);(110.06297,0.02657499);(111.06518,0.00724772);(115.03609,0.00984947);(122.0616,0.03939788);(123.04394,0.07080468);(123.04869,0.02211485);(123.06165,0.00371678);(124.04445,0.00297343);(124.61375,0.00371678);(125.96405,0.00483182);(134.01292,0.0033451);(134.02579,0.01040699);(137.05685,0.00408846);(138.04581,0.00315926);(138.05566,0.03716781);(139.06235,0.0076194);(145.0448,0.00315926);(145.05585,0.00520349);(149.04216,0.00483182);(149.05376,0.00371678);(150.01866,0.01263706);(150.05557,0.00650437);(151.02733,0.0042743);(154.04247,0.00576101);(154.05763,0.00576101);(156.01965,0.00297343);(165.0479,0.01468129);(165.05475,0.00836276);(166.02512,0.01821223);(166.05083,1.0);(166.10948,0.00446014);(167.05153,0.0951496);(168.03769,0.00520349);(168.05327,0.00947779);(175.65192,0.00371678);(180.07327,0.00576101);(184.49664,0.0042743);(192.18491,0.00297343);(193.9821,0.00984947);(194.01056,0.00576101);(194.01801,0.00538933);(194.04695,0.35160751);(194.45831,0.00315926);(195.04579,0.02899089);(195.05577,0.0076194);(196.05432,0.01821223);(208.05873,0.02657499);(209.05782,0.00984947);(225.05679,0.00817692);(225.46432,0.0033451);(226.05545,0.01932726);(226.07164,0.30440439);(227.07726,0.06541535);(228.0721,0.01133618);(250.72659,0.00297343);(275.21777,0.00631853);(303.98697,0.00297343);(321.07422,0.00501765);(328.20096,0.0033451);(340.98468,0.00371678);(359.63513,0.00315926);(372.28705,0.00315926);(388.13229,0.01505296)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.052,0.02);(110.054,0.016);(110.063,0.027);(115.036,0.01);(122.062,0.039);(123.044,0.071);(123.049,0.022);(134.026,0.01);(138.056,0.037);(150.019,0.013);(165.048,0.015);(166.025,0.018);(166.051,1.0);(167.052,0.095);(193.982,0.01);(194.047,0.352);(195.046,0.029);(196.054,0.018);(208.059,0.027);(209.058,0.01);(226.055,0.019);(226.072,0.304);(227.077,0.065);(228.072,0.011);(388.132,0.015)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for HDMBOA glucoside