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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:30:54 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036377

Secondary Accession Numbers

HMDB36377

Metabolite Identification

Common Name

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside

Description

7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside has been detected, but not quantified in, green vegetables. This could make 7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside.

Structure

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


  Mrv0541 05061309062D          

 27 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19  9  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  0  0  0  0
 25 10  1  0  0  0  0
 26  7  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0036377
     RDKit          3D
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.2739   -2.3998   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -1.3649    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -0.1214    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    0.8184    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.9556    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.4668    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    1.3858    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    2.7703    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    3.2705    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    3.5746    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.9263    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -0.3321    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.7865   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -0.1439   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.8951    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.5710    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.6837    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.8117    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.5102   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.2948   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.9446   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -2.2592   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.0498   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    1.2458   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -1.1987   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.8277    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.6915   -0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -2.6708   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -2.0512    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -3.2710    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    0.1610    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    4.0022   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.6287    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.8893    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.4042    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.5765    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186    0.7761    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    2.3889    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.5488   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -0.9555   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.7733   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -2.6399   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.3419   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8483   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -2.2301   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  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
 26 27  1  0
 27  2  1  0
 26  6  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061309062D          

 27 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19  9  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  0  0  0  0
 25 10  1  0  0  0  0
 26  7  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036377

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)C2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24)

> <INCHI_KEY>
YXPDWQIPHUQHKB-UHFFFAOYSA-N

> <FORMULA>
C17H18O10

> <MOLECULAR_WEIGHT>
382.3188

> <EXACT_MASS>
382.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08853558054342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-5-carboxylic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.0424972376666664

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199990101871233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.58107658340756

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730717

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
88.4887

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036377
     RDKit          3D
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.2739   -2.3998   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -1.3649    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -0.1214    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    0.8184    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.9556    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.4668    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    1.3858    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    2.7703    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    3.2705    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    3.5746    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.9263    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -0.3321    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.7865   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -0.1439   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.8951    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.5710    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.6837    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.8117    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.5102   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.2948   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.9446   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -2.2592   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.0498   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    1.2458   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -1.1987   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.8277    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.6915   -0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -2.6708   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -2.0512    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -3.2710    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    0.1610    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    4.0022   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.6287    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.8893    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.4042    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.5765    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186    0.7761    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    2.3889    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.5488   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -0.9555   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.7733   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -2.6399   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.3419   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8483   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -2.2301   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  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
 26 27  1  0
 27  2  1  0
 26  6  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6    9                                                       
CONECT    3    7    8                                                       
CONECT    4    7   10                                                       
CONECT    5   11   18                                                       
CONECT    6    1    2   25                                                  
CONECT    7    3    4   26                                                  
CONECT    8    3   12   16                                                  
CONECT    9    2   12   19                                                  
CONECT   10    4   12   25                                                  
CONECT   11    5   13   27                                                  
CONECT   12    8    9   10                                                  
CONECT   13   11   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   17   22                                                  
CONECT   16    8   23   24                                                  
CONECT   17   15   26   27                                                  
CONECT   18    5                                                            
CONECT   19    9                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25    6   10                                                       
CONECT   26    7   17                                                       
CONECT   27   11   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0036377
HETATM    1  C1  UNL     1      -6.274  -2.400  -0.176  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.219  -1.365   0.076  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.590  -0.121   0.504  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.579   0.818   0.728  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.915   1.956   1.125  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.273   0.467   0.512  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.270   1.386   0.733  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.415   2.770   1.091  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.446   3.270   1.775  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.455   3.575   0.770  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.942   0.926   0.492  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.659  -0.332   0.069  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.590  -0.787  -0.165  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.829  -0.144  -0.047  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.581  -0.895   0.835  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.902  -0.571   0.921  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.193   0.684   1.719  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.598   1.812   1.213  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.588  -0.510  -0.439  1.00  0.00           C  
HETATM   20  O7  UNL     1       5.714  -1.295  -0.504  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.613  -0.945  -1.516  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.230  -2.259  -1.405  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.419  -0.050  -1.431  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.835   1.246  -1.737  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.710  -1.199  -0.134  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.013  -0.828   0.079  1.00  0.00           C  
HETATM   27  O10 UNL     1      -3.977  -1.692  -0.124  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.300  -2.671  -1.253  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.267  -2.051   0.155  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.005  -3.271   0.432  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.619   0.161   0.674  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.549   4.002  -0.144  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.144   1.629   0.660  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.658   0.889   0.296  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.415  -1.404   1.469  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.894   0.577   2.780  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.319   0.776   1.751  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.296   2.389   0.813  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.839   0.549  -0.629  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.395  -0.955  -1.124  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.152  -0.773  -2.493  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.348  -2.640  -0.519  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.698  -0.342  -2.208  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.048   1.848  -1.915  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.535  -2.230  -0.478  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4   31
CONECT    4    5    5    6
CONECT    6    7    7   26
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   32
CONECT   11   12   12   33
CONECT   12   13   25
CONECT   13   14
CONECT   14   15   23   34
CONECT   15   16
CONECT   16   17   19   35
CONECT   17   18   36   37
CONECT   18   38
CONECT   19   20   21   39
CONECT   20   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   43
CONECT   24   44
CONECT   25   26   26   45
CONECT   26   27
END

HMDB0036377
     RDKit          3D
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.2739   -2.3998   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -1.3649    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -0.1214    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    0.8184    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.9556    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.4668    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    1.3858    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    2.7703    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    3.2705    1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    3.5746    0.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    0.9263    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -0.3321    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.7865   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -0.1439   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.8951    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.5710    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.6837    1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.8117    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.5102   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -1.2948   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.9446   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -2.2592   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.0498   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    1.2458   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -1.1987   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.8277    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.6915   -0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -2.6708   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -2.0512    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -3.2710    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    0.1610    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    4.0022   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.6287    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.8893    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -1.4042    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.5765    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186    0.7761    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    2.3889    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    0.5488   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -0.9555   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.7733   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -2.6399   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.3419   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.8483   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -2.2301   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  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
 26 27  1  0
 27  2  1  0
 26  6  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylate 7-glucoside	Generator
2-Methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-5-carboxylate	Generator

Chemical Formula

C₁₇H₁₈O₁₀

Average Molecular Weight

382.3188

Monoisotopic Molecular Weight

382.089996796

IUPAC Name

2-methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-5-carboxylic acid

Traditional Name

2-methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromene-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1)C(O)=O

InChI Identifier

InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24)

InChI Key

YXPDWQIPHUQHKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Monosaccharide
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Secondary alcohol
Polyol
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036377)
Cytoplasm (HMDB: HMDB0036377)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036377)

Source

Exogenous

Food

Food (HMDB: HMDB0036377)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0036377)

Not Available

Nutrient (HMDB: HMDB0036377)

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	4.9 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.49 m³·mol⁻¹	ChemAxon
Polarizability	36.09 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]+	189.166	31661259
DarkChem	[M-H]-	185.785	31661259
DeepCCS	[M+H]+	190.177	30932474
DeepCCS	[M-H]-	187.819	30932474
DeepCCS	[M-2H]-	221.888	30932474
DeepCCS	[M+Na]+	197.447	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.8	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	189.9	32859911
AllCCS	[M-H]-	184.2	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	184.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside	CC1=CC(=O)C2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1)C(O)=O	4327.9	Standard polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside	CC1=CC(=O)C2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1)C(O)=O	3314.9	Standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside	CC1=CC(=O)C2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1)C(O)=O	3634.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3467.4	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3448.7	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3442.9	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3443.1	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3457.2	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2O1	3354.8	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #10	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3338.0	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3383.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3373.2	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3382.4	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3344.2	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #6	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3359.5	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #7	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3361.8	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #8	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3357.0	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TMS,isomer #9	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3372.9	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2O1	3261.9	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #10	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3280.1	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2O1	3283.7	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2O1	3262.8	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3335.4	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3366.1	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #6	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3332.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #7	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3275.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #8	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3275.9	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TMS,isomer #9	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3341.2	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O1	3274.7	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O1	3312.4	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3272.2	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3382.4	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3261.9	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,5TMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O1	3322.4	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TBDMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	3723.8	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TBDMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3724.7	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TBDMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3737.5	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TBDMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3717.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,1TBDMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	3723.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2O1	3839.0	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #10	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3851.7	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3848.0	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3881.0	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3847.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	3884.5	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #6	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3873.1	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #7	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3869.5	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #8	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	3888.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,2TBDMS,isomer #9	CC1=CC(=O)C2=C(C(=O)O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3885.6	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O1	4001.5	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #10	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4038.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4022.4	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	3981.8	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=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)C=C2O1	4060.5	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O)C=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)C=C2O1	4059.5	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #6	CC1=CC(=O)C2=C(C(=O)O)C=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)C=C2O1	4037.8	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #7	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O1	4033.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #8	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O1	4027.0	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,3TBDMS,isomer #9	CC1=CC(=O)C2=C(C(=O)O)C=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)C=C2O1	4027.2	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TBDMS,isomer #1	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=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)C=C2O1	4199.8	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TBDMS,isomer #2	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=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)C=C2O1	4221.6	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TBDMS,isomer #3	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=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)C=C2O1	4187.9	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TBDMS,isomer #4	CC1=CC(=O)C2=C(C(=O)O)C=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)C=C2O1	4249.3	Semi standard non polar	33892256
7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside,4TBDMS,isomer #5	CC1=CC(=O)C2=C(C(=O)O[Si](C)(C)C(C)(C)C)C=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)C=C2O1	4167.6	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 - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-9348000000-5c2baa005afb3b9ec4df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0a59-1252159000-f76d2432ace0605d0e75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-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 - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 10V, Positive-QTOF	splash10-00yi-0169000000-8d718c27320fe785317a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 20V, Positive-QTOF	splash10-00di-0492000000-25b03ac875519ecbc95b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 40V, Positive-QTOF	splash10-00b9-2970000000-87f07b6151fc6ce17965	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 10V, Negative-QTOF	splash10-00lr-1249000000-414f022b6cbac704aa12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 20V, Negative-QTOF	splash10-014i-1796000000-7536da15f9efb05f419d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 40V, Negative-QTOF	splash10-00or-4950000000-48c9af85a93d800e394a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 10V, Negative-QTOF	splash10-00pi-0965000000-1c84e4a2ba656b3df43e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 20V, Negative-QTOF	splash10-00or-3988000000-52e37899c370a388d704	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 40V, Negative-QTOF	splash10-004i-2920000000-81bff491081c86a4d663	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 10V, Positive-QTOF	splash10-0f89-0179000000-e47a137e3fc9b1f1895e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 20V, Positive-QTOF	splash10-0udi-0090000000-705a602ab10f96cec597	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside 40V, Positive-QTOF	splash10-00di-5291000000-588b0f9305020ee6e765	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB015255

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

73981794

PDB ID

Not Available

ChEBI ID

175883

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 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside (HMDB0036377)

MOL for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D MOL for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D SDF for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D-SDF for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

PDB for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D PDB for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

SMILES for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

INCHI for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

Structure for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

3D Structure for HMDB0036377 (7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra