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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:19 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037262

Secondary Accession Numbers

HMDB37262

Metabolite Identification

Common Name

(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside

Description

(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 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-hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside.

Structure

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


  Mrv0541 02241218522D          

 27 29  0  0  0  0            999 V2000
   -0.5745    0.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    2.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -1.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0037262
     RDKit          3D
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
 48 50  0  0  0  0  0  0  0  0999 V2000
    6.9150   -0.7196   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -1.0547   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.1323   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.1612   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.0634   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.6726   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.3868    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.4867    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -1.7903    0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.7973   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -0.0349    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.8935    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.4166    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3851    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.0255    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    0.7364    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    1.5671   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    1.2226   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -0.7186   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9854   -1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.6510    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.0988   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.0881    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -1.2060    2.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    2.1815    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    2.8819   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.6095   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.1136    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -0.1001   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -1.6044   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    1.4686   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    3.0898   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.5300   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.7779    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.8783   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    1.1318    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.7675    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.0636   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    2.6305   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348    1.3499    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    1.3821   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.9370    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.2666   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -2.5928    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -2.5600   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -1.5807    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -1.9632    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    3.5807   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
  8  3  1  0
 23 14  1  0
 27  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END


  Mrv0541 02241218522D          

 27 29  0  0  0  0            999 V2000
   -0.5745    0.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    2.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -1.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037262

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC

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

> <INCHI_KEY>
VKCKUXJIUMKEJF-UHFFFAOYSA-N

> <FORMULA>
C16H21NO10

> <MOLECULAR_WEIGHT>
387.3386

> <EXACT_MASS>
387.116545897

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.800608577162436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.6203039236666665

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.225055767197956

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.854570033787082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084922410492

> <JCHEM_POLAR_SURFACE_AREA>
156.17000000000002

> <JCHEM_REFRACTIVITY>
87.36319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037262
     RDKit          3D
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
 48 50  0  0  0  0  0  0  0  0999 V2000
    6.9150   -0.7196   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -1.0547   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.1323   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.1612   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.0634   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.6726   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.3868    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.4867    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -1.7903    0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.7973   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -0.0349    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.8935    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.4166    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3851    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.0255    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    0.7364    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    1.5671   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    1.2226   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -0.7186   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9854   -1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.6510    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.0988   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.0881    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -1.2060    2.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    2.1815    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    2.8819   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.6095   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.1136    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -0.1001   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -1.6044   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    1.4686   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    3.0898   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.5300   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.7779    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.8783   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    1.1318    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.7675    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.0636   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    2.6305   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348    1.3499    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    1.3821   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.9370    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.2666   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -2.5928    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -2.5600   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -1.5807    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -1.9632    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    3.5807   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
  8  3  1  0
 23 14  1  0
 27  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END

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  N   UNK     0      -1.072   1.751   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.373   0.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.808   1.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.111   0.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.065  -0.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.631  -1.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.330  -0.609   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.973  -1.330   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.583   1.856   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.282   1.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.331  -0.507   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.678  -1.223   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.777  -0.861   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.757   0.686   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.978   1.399   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.950   2.942   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.248   3.791   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.369  -1.492   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.134  -3.104   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.106  -1.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.405  -0.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.310   0.686   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.603   1.536   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.731  -1.433   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.731  -0.776   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.574  -2.973   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.878  -3.791   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   26                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7   11                                                       
CONECT    9   10                                                            
CONECT   10    1    9   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    5   25                                                       
CONECT   19   20                                                            
CONECT   20   13   19   21                                                  
CONECT   21   20   22   24                                                  
CONECT   22   15   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   18                                                            
CONECT   26    6   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0037262
HETATM    1  C1  UNL     1       6.915  -0.720  -0.404  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.605  -1.055  -0.034  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.549  -0.132  -0.093  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.750   1.161  -0.521  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.691   2.063  -0.573  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.428   1.673  -0.197  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.182   0.387   0.238  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.274  -0.487   0.275  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.067  -1.790   0.707  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.727  -2.797  -0.219  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.917  -0.035   0.623  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.094   0.894   0.844  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.365   0.417   0.574  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.192   0.385   1.674  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.394   1.026   1.394  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.745   0.736   0.103  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.956   1.567  -0.344  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.254   1.223  -1.655  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.973  -0.719  -0.188  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.791  -0.985  -1.548  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.127  -1.651   0.612  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.033  -2.099  -0.159  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.583  -1.088   1.874  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.475  -1.206   2.959  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.081   2.182   0.142  1.00  0.00           C  
HETATM   26  O10 UNL     1      -0.928   2.882  -0.094  1.00  0.00           O  
HETATM   27  N1  UNL     1       1.361   2.609  -0.254  1.00  0.00           N  
HETATM   28  H1  UNL     1       7.440  -0.114   0.356  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.917  -0.100  -1.346  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.540  -1.604  -0.609  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.732   1.469  -0.814  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.827   3.090  -0.908  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.730  -2.530  -0.660  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.692  -3.778   0.308  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.430  -2.878  -1.051  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.095   1.132   1.949  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.692   0.768   2.592  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.913   1.064  -0.554  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.623   2.631  -0.270  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.835   1.350   0.290  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.217   1.382  -1.879  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.038  -0.937   0.037  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.309  -0.267  -2.021  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.685  -2.593   0.876  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.347  -2.560  -0.977  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.645  -1.581   2.215  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.082  -1.963   2.871  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.533   3.581  -0.579  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   27
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   33   34   35
CONECT   11   12
CONECT   12   13   25   36
CONECT   13   14
CONECT   14   15   23   37
CONECT   15   16
CONECT   16   17   19   38
CONECT   17   18   39   40
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43
CONECT   21   22   23   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   47
CONECT   25   26   26   27
CONECT   27   48
END

HMDB0037262
     RDKit          3D
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside
 48 50  0  0  0  0  0  0  0  0999 V2000
    6.9150   -0.7196   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -1.0547   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.1323   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.1612   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.0634   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.6726   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    0.3868    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.4867    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -1.7903    0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.7973   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -0.0349    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.8935    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.4166    0.5743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.3851    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.0255    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    0.7364    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    1.5671   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    1.2226   -1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -0.7186   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9854   -1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.6510    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.0988   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.0881    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -1.2060    2.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    2.1815    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    2.8819   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    2.6095   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.1136    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -0.1001   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -1.6044   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    1.4686   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    3.0898   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -2.5300   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.7779    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.8783   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    1.1318    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.7675    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    1.0636   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    2.6305   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348    1.3499    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    1.3821   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.9370    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.2666   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -2.5928    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -2.5600   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -1.5807    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -1.9632    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    3.5807   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
  8  3  1  0
 23 14  1  0
 27  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-Methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline	HMDB

Chemical Formula

C₁₆H₂₁NO₁₀

Average Molecular Weight

387.3386

Monoisotopic Molecular Weight

387.116545897

IUPAC Name

7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

CAS Registry Number

40246-09-1

SMILES

COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC

InChI Identifier

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

InChI Key

VKCKUXJIUMKEJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Benzoxazine
Anisole
Alkyl aryl ether
Monosaccharide
Oxane
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic nitrogen 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: HMDB0037262)
Cytoplasm (HMDB: HMDB0037262)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037262)

Source

Exogenous

Food

Food (HMDB: HMDB0037262)

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: HMDB0037262)

Not Available

Nutrient (HMDB: HMDB0037262)

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	18.9 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.36 m³·mol⁻¹	ChemAxon
Polarizability	36.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	188.529	31661259
DarkChem	[M-H]-	183.135	31661259
DeepCCS	[M+H]+	187.63	30932474
DeepCCS	[M-H]-	185.18	30932474
DeepCCS	[M-2H]-	219.689	30932474
DeepCCS	[M+Na]+	195.956	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC	4548.8	Standard polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC	3064.0	Standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC	3451.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)OC2=C1OC	3262.8	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #2	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)OC2=C1OC	3236.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #3	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)OC2=C1OC	3245.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #4	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)OC2=C1OC	3247.0	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2[Si](C)(C)C	3174.0	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)OC2=C1OC	3181.6	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #10	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3101.7	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #2	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)OC2=C1OC	3198.4	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #3	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)OC2=C1OC	3184.5	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(=O)N2[Si](C)(C)C	3086.7	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #5	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC2=C1OC	3179.2	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #6	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2=C1OC	3177.6	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #7	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)N2[Si](C)(C)C	3099.4	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #8	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2=C1OC	3176.5	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TMS,isomer #9	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)N2[Si](C)(C)C	3102.6	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC2=C1OC	3151.0	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #10	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3057.8	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #2	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2=C1OC	3155.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)N2[Si](C)(C)C	3048.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #4	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2=C1OC	3135.4	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)N2[Si](C)(C)C	3058.7	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #6	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3044.4	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #7	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2=C1OC	3136.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #8	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N2[Si](C)(C)C	3063.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TMS,isomer #9	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3062.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2=C1OC	3108.9	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N2[Si](C)(C)C	3046.0	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3057.4	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3027.5	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3042.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,5TMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3057.4	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,5TMS,isomer #1	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3156.6	Standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)OC2=C1OC	3523.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #2	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)OC2=C1OC	3540.2	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #3	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)OC2=C1OC	3544.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #4	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3545.0	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,1TBDMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3462.7	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)OC2=C1OC	3700.7	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #10	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3624.8	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #2	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)OC2=C1OC	3699.2	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #3	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3702.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3592.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #5	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)OC2=C1OC	3714.6	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #6	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3720.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #7	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3627.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #8	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3721.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,2TBDMS,isomer #9	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3624.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)OC2=C1OC	3856.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #10	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3774.3	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #2	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3865.5	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3755.2	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #4	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3840.5	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3778.2	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #6	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3752.6	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #7	COC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3830.9	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #8	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3771.7	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,3TBDMS,isomer #9	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3777.0	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TBDMS,isomer #1	COC1=CC=C2NC(=O)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC2=C1OC	3990.8	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TBDMS,isomer #2	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3921.2	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TBDMS,isomer #3	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3927.1	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TBDMS,isomer #4	COC1=CC=C2C(=C1OC)OC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3907.6	Semi standard non polar	33892256
(R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside,4TBDMS,isomer #5	COC1=CC=C2C(=C1OC)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3886.6	Semi 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-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9537000000-fe40b0232ac74f3ca872	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1221129000-7dfc70c56afeba5423d5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 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-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Positive-QTOF	splash10-004i-0495000000-78e5fcaa6a6cfa3fa894	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Positive-QTOF	splash10-01t9-1692000000-7e135733074873ff7267	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Positive-QTOF	splash10-03dm-5890000000-66372905a823eb391107	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Negative-QTOF	splash10-009l-1966000000-5bc97e5d3bb865542022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Negative-QTOF	splash10-0600-3695000000-f95edd9c4ca28517dfb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Negative-QTOF	splash10-0006-9700000000-b633586ab7ea13384405	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Positive-QTOF	splash10-0a70-0093000000-9f326130e0433910952a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Positive-QTOF	splash10-004i-0290000000-38dce74c6e4fdd44381a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Positive-QTOF	splash10-00or-2691000000-5cd7b5cad965be3e734b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 10V, Negative-QTOF	splash10-0079-0197000000-257e0f322bfb26e4f606	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 20V, Negative-QTOF	splash10-0ap3-2797000000-381fa07df91b71c79be1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside 40V, Negative-QTOF	splash10-0006-2920000000-cebcb737e7083afa1506	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB016279

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77195087

PDB ID

Not Available

ChEBI ID

168075

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-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside (HMDB0037262)

MOL for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D MOL for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D SDF for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D-SDF for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

PDB for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D PDB for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

SMILES for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

INCHI for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

Structure for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

3D Structure for HMDB0037262 ((R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra