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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:19 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038873

Secondary Accession Numbers

HMDB38873

Metabolite Identification

Common Name

Isoglycycoumarin

Description

Isoglycycoumarin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Thus, isoglycycoumarin is considered to be a flavonoid. Isoglycycoumarin has been detected, but not quantified in, several different foods, such as red tea, herbal tea, teas (Camellia sinensis), herbs and spices, and black tea. This could make isoglycycoumarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoglycycoumarin.

Structure

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


  Mrv0541 05061310422D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    0.0000    2.4750    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
    5.7158    2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0038873
     RDKit          3D
Isoglycycoumarin
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.2886    2.5318    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1354    1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.3555    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.1351    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.6414   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1857   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.9891   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -1.5052   -1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.3231   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.8520   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.5570   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -0.3264   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    0.8922   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    1.1033   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.0434    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    0.2499    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1617    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.3612    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -2.5958    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -0.0007    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.2033   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -0.8868   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.3427   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    0.9990   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781   -1.2298   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.1913    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.7225    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    2.7439    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    3.1154    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    2.8451    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -1.7917   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.7077   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    2.0488   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    0.0465   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -1.9958    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -2.7174    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.6138    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    0.9575   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    1.3448   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    1.7748   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -0.5788   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -1.4762   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -2.1271    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.1804    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    0.2312    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    1.7160    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.9068    2.1671 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 21  3  1  0
 27  4  1  0
 21  7  2  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061310422D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    0.0000    2.4750    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
    5.7158    2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038873

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3

> <INCHI_KEY>
PHHAXWBLJNBVNS-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98746027778856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.7105831003333325

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.898810436844103

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492768225285783

> <JCHEM_PKA_STRONGEST_BASIC>
-4.573194547544924

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.85649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoglycycoumarin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038873
     RDKit          3D
Isoglycycoumarin
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.2886    2.5318    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1354    1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.3555    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.1351    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.6414   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1857   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.9891   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -1.5052   -1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.3231   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.8520   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.5570   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -0.3264   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    0.8922   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    1.1033   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.0434    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    0.2499    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1617    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.3612    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -2.5958    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -0.0007    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.2033   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -0.8868   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.3427   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    0.9990   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781   -1.2298   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.1913    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.7225    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    2.7439    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    3.1154    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    2.8451    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -1.7917   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.7077   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    2.0488   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    0.0465   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -1.9958    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -2.7174    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.6138    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    0.9575   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    1.3448   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    1.7748   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -0.5788   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -1.4762   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -2.1271    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.1804    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    0.2312    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    1.7160    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.9068    2.1671 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 21  3  1  0
 27  4  1  0
 21  7  2  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  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      -2.850   2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860   0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   21                                                       
CONECT    8   11   16                                                       
CONECT    9   14   15                                                       
CONECT   10   17   18                                                       
CONECT   11    4    8   22                                                  
CONECT   12    5   14   16                                                  
CONECT   13    6   18   19                                                  
CONECT   14    9   12   20                                                  
CONECT   15    9   17   19                                                  
CONECT   16    8   12   23                                                  
CONECT   17   10   15   26                                                  
CONECT   18   10   13   27                                                  
CONECT   19   13   15   25                                                  
CONECT   20   14   24   26                                                  
CONECT   21    1    2    7   27                                             
CONECT   22   11                                                            
CONECT   23   16                                                            
CONECT   24   20                                                            
CONECT   25    3   19                                                       
CONECT   26   17   20                                                       
CONECT   27   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0038873
HETATM    1  C1  UNL     1      -0.289   2.532   1.511  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.420   1.135   1.718  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.691   0.356   0.620  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.033   0.135   0.301  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.353  -0.641  -0.791  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.320  -1.186  -1.549  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.006  -0.989  -1.265  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.977  -1.505  -1.985  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.249  -1.323  -1.724  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.150  -1.852  -2.462  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.638  -0.557  -0.646  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.046  -0.326  -0.324  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.656   0.892  -0.549  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.984   1.103  -0.248  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.714   0.043   0.300  1.00  0.00           C  
HETATM   16  O4  UNL     1       8.060   0.250   0.608  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.106  -1.162   0.521  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.777  -1.361   0.216  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.188  -2.596   0.452  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.644  -0.001   0.131  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.288  -0.203  -0.159  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.692  -0.887  -1.146  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.755  -0.343  -0.377  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.129   0.999  -0.931  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.978  -1.230  -0.423  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.310  -0.191   1.076  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.111   0.723   1.109  1.00  0.00           C  
HETATM   28  H1  UNL     1       0.790   2.744   1.353  1.00  0.00           H  
HETATM   29  H2  UNL     1      -0.668   3.115   2.369  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.827   2.845   0.581  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.585  -1.792  -2.402  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.089   1.708  -0.972  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.478   2.049  -0.417  1.00  0.00           H  
HETATM   34  H7  UNL     1       8.727   0.047  -0.125  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.663  -1.996   0.948  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.211  -2.717   0.220  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.847   0.614   0.995  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.113   0.958  -1.483  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.401   1.345  -1.723  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.275   1.775  -0.152  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.830  -0.579  -0.067  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.219  -1.476  -1.483  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.872  -2.127   0.193  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.999  -1.180   1.470  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.171   0.231   1.637  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.445   1.716   0.726  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.801   0.907   2.167  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   27
CONECT    5    6    6   22
CONECT    6    7   31
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   20   20
CONECT   12   13   13   18
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   16   34
CONECT   17   18   18   35
CONECT   18   19
CONECT   19   36
CONECT   20   21   37
CONECT   22   23
CONECT   23   24   25   26
CONECT   24   38   39   40
CONECT   25   41   42   43
CONECT   26   27   44   45
CONECT   27   46   47
END

HMDB0038873
     RDKit          3D
Isoglycycoumarin
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.2886    2.5318    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1354    1.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.3555    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.1351    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.6414   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1857   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.9891   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -1.5052   -1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.3231   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.8520   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.5570   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -0.3264   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    0.8922   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    1.1033   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142    0.0434    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    0.2499    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1617    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.3612    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -2.5958    0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -0.0007    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.2033   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -0.8868   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.3427   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287    0.9990   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781   -1.2298   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.1913    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.7225    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    2.7439    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    3.1154    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    2.8451    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -1.7917   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.7077   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    2.0488   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    0.0465   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -1.9958    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -2.7174    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.6138    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    0.9575   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    1.3448   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    1.7748   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -0.5788   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -1.4762   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724   -2.1271    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.1804    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    0.2312    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    1.7160    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.9068    2.1671 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  2  0
 20 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 21  3  1  0
 27  4  1  0
 21  7  2  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2,4-Dihydroxyphenyl)-7,8-dihydro-5-methoxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']bipyran-2-one, 9ci	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

3-(2,4-dihydroxyphenyl)-5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

isoglycycoumarin

CAS Registry Number

117038-82-1

SMILES

COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3

InChI Key

PHHAXWBLJNBVNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Hydroxyisoflavonoids

Direct Parent

Hydroxyisoflavonoids

Alternative Parents

Substituents

Isoflav-3-enone skeleton
Hydroxyisoflavonoid
Pyranocoumarin
Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
Chromane
Benzopyran
1-benzopyran
Resorcinol
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Other Flavonoids (LMPK12160020 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038873)

Cellular substructure

Membrane (HMDB: HMDB0038873)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038873)

Source

Exogenous

Food

Food (HMDB: HMDB0038873)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038873)

Not Available

Nutrient (HMDB: HMDB0038873)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.86 m³·mol⁻¹	ChemAxon
Polarizability	38.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	188.363	31661259
DarkChem	[M-H]-	186.494	31661259
DeepCCS	[M+H]+	187.658	30932474
DeepCCS	[M-H]-	185.3	30932474
DeepCCS	[M-2H]-	219.279	30932474
DeepCCS	[M+Na]+	194.498	30932474
AllCCS	[M+H]+	188.7	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoglycycoumarin	COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1	4133.0	Standard polar	33892256
Isoglycycoumarin	COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1	3244.7	Standard non polar	33892256
Isoglycycoumarin	COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1	3616.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoglycycoumarin,1TMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C)C(=O)O2	3149.0	Semi standard non polar	33892256
Isoglycycoumarin,1TMS,isomer #2	COC1=C2CCC(C)(C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O)C(=O)O2	3187.4	Semi standard non polar	33892256
Isoglycycoumarin,2TMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C(=O)O2	3116.6	Semi standard non polar	33892256
Isoglycycoumarin,1TBDMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC2=C1C=C(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C(=O)O2	3363.9	Semi standard non polar	33892256
Isoglycycoumarin,1TBDMS,isomer #2	COC1=C2CCC(C)(C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C(=O)O2	3402.1	Semi standard non polar	33892256
Isoglycycoumarin,2TBDMS,isomer #1	COC1=C2CCC(C)(C)OC2=CC2=C1C=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C(=O)O2	3522.4	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 - Isoglycycoumarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0frl-0219000000-c614735a9661f931610b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoglycycoumarin GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-1010900000-1f962b4f55d68623d736	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoglycycoumarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoglycycoumarin 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 - Isoglycycoumarin 10V, Positive-QTOF	splash10-014i-0009000000-9e4a784ed72c7ac7f3e8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 20V, Positive-QTOF	splash10-03di-0019000000-80308f7d9f62e9ef9937	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 40V, Positive-QTOF	splash10-014i-4192000000-908466c14c51fcac5375	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 10V, Negative-QTOF	splash10-014i-0009000000-7539f91ed290c8189967	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 20V, Negative-QTOF	splash10-07vi-0219000000-78629abe4cb237c9d2c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 40V, Negative-QTOF	splash10-0a4i-6944000000-4e54b077f3c14a5b2c45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 10V, Negative-QTOF	splash10-014i-0009000000-53fb202c32e20191eab9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 20V, Negative-QTOF	splash10-016r-0009000000-640f60e784ed797e6bf1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 40V, Negative-QTOF	splash10-01b9-0129000000-bfb1ae3993fcc4f562d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 10V, Positive-QTOF	splash10-014i-0009000000-c82ef03305a7d347ebd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 20V, Positive-QTOF	splash10-014i-0009000000-66e85fbf0e406339e122	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoglycycoumarin 40V, Positive-QTOF	splash10-02or-0039000000-98c3a66e7ba8a30dc28a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB018319

KNApSAcK ID

C00010041

Chemspider ID

24846665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14187587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872241

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 Isoglycycoumarin (HMDB0038873)

MOL for HMDB0038873 (Isoglycycoumarin)

3D MOL for HMDB0038873 (Isoglycycoumarin)

3D SDF for HMDB0038873 (Isoglycycoumarin)

3D-SDF for HMDB0038873 (Isoglycycoumarin)

PDB for HMDB0038873 (Isoglycycoumarin)

3D PDB for HMDB0038873 (Isoglycycoumarin)

SMILES for HMDB0038873 (Isoglycycoumarin)

INCHI for HMDB0038873 (Isoglycycoumarin)

Structure for HMDB0038873 (Isoglycycoumarin)

3D Structure for HMDB0038873 (Isoglycycoumarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra