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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:11:42 UTC

Update Date

2021-09-26 22:56:42 UTC

HMDB ID

HMDB0247182

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid

Description

3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methyl-2-oxo-2h-1-benzopyran-7-yl alpha-l-ido-pyranosiduronic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652308231917332D          

 25 27  0  0  0  0            999 V2000
    3.5724    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434   -2.8875    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
M  END

HMDB0257680
     RDKit          3D
7-Hydroxy-4-methylcoumarin glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.5415   -1.6260    2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -2.2616    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -3.2876    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -3.8113   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -4.7669   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.3651   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -2.3837   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.8958   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.8454   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.3938   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    0.6114   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.6214   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.5768   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    3.8999   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    4.9222   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    4.0060   -1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.4516   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    3.0215    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.0820    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    0.8017   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.0299   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.6642   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.2866    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.7726    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.8041    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -2.0303    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.5259    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.8331    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -3.6647    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -2.3195   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.0320    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    2.5500   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    4.1577   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    3.0681   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    2.4444    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    0.9764    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.1651   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.7347    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.0033   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    0.5217    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.3336    2.0921 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25  7  1  0
 21 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

  Mrv1652308231917332D          

 25 27  0  0  0  0            999 V2000
    3.5724    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434   -2.8875    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247182

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)

> <INCHI_KEY>
ARQXEQLMMNGFDU-UHFFFAOYSA-N

> <FORMULA>
C16H16O9

> <MOLECULAR_WEIGHT>
352.295

> <EXACT_MASS>
352.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.042715533102275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.16860465666666619

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216819598567831

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9729717846538066

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279515

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
79.8233

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257680
     RDKit          3D
7-Hydroxy-4-methylcoumarin glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.5415   -1.6260    2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -2.2616    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -3.2876    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -3.8113   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -4.7669   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.3651   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -2.3837   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.8958   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.8454   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.3938   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    0.6114   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.6214   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.5768   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    3.8999   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    4.9222   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    4.0060   -1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.4516   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    3.0215    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.0820    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    0.8017   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.0299   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.6642   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.2866    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.7726    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.8041    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -2.0303    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.5259    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.8331    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -3.6647    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -2.3195   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.0320    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    2.5500   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    4.1577   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    3.0681   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    2.4444    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    0.9764    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.1651   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.7347    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.0033   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    0.5217    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.3336    2.0921 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25  7  1  0
 21 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -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  -3.080   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6   10                                                       
CONECT    5    7    9                                                       
CONECT    6    1    4    8                                                  
CONECT    7    2    5   23                                                  
CONECT    8    3    6    9                                                  
CONECT    9    5    8   24                                                  
CONECT   10    4   17   24                                                  
CONECT   11   12   13   18                                                  
CONECT   12   11   14   19                                                  
CONECT   13   11   16   20                                                  
CONECT   14   12   15   25                                                  
CONECT   15   14   21   22                                                  
CONECT   16   13   23   25                                                  
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
CONECT   23    7   16                                                       
CONECT   24    9   10                                                       
CONECT   25   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0257680
HETATM    1  C1  UNL     1       4.542  -1.626   2.321  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.044  -2.262   1.091  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.717  -3.288   0.474  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.164  -3.811  -0.675  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.758  -4.767  -1.281  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.032  -3.365  -1.188  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.373  -2.384  -0.611  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.193  -1.896  -1.116  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.487  -0.845  -0.499  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.680  -0.394  -1.037  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.536   0.611  -0.594  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.537   1.621  -1.516  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.497   2.577  -1.377  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.845   3.900  -1.360  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.554   4.922  -1.237  1.00  0.00           O  
HETATM   16  O6  UNL     1      -0.484   4.006  -1.477  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.373   2.452  -0.177  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.740   3.022   0.947  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.801   1.082   0.198  1.00  0.00           C  
HETATM   20  O8  UNL     1      -5.086   0.802  -0.333  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.893   0.030  -0.314  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.402  -0.664  -1.407  1.00  0.00           O  
HETATM   23  C14 UNL     1       0.991  -0.287   0.648  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.193  -0.773   1.176  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.855  -1.804   0.541  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.556  -2.030   2.522  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.692  -0.526   2.164  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.933  -1.833   3.217  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.643  -3.665   0.879  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.787  -2.319  -2.006  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.164   1.032   0.355  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.144   2.550  -2.282  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.171   4.158  -0.738  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.301   3.068  -0.319  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.814   2.444   1.743  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.945   0.976   1.300  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.264  -0.165  -0.129  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.751  -0.735   0.490  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.462  -0.003  -2.154  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.539   0.522   1.207  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.605  -0.334   2.092  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   25
CONECT    8    9   30
CONECT    9   10   23   23
CONECT   10   11
CONECT   11   12   21   31
CONECT   12   13
CONECT   13   14   17   32
CONECT   14   15   15   16
CONECT   16   33
CONECT   17   18   19   34
CONECT   18   35
CONECT   19   20   21   36
CONECT   20   37
CONECT   21   22   38
CONECT   22   39
CONECT   23   24   40
CONECT   24   25   25   41
END

HMDB0257680
     RDKit          3D
7-Hydroxy-4-methylcoumarin glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    4.5415   -1.6260    2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -2.2616    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -3.2876    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -3.8113   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -4.7669   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -3.3651   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725   -2.3837   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.8958   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.8454   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.3938   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    0.6114   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    1.6214   -1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    2.5768   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    3.8999   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    4.9222   -1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    4.0060   -1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.4516   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    3.0215    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.0820    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    0.8017   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.0299   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.6642   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -0.2866    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.7726    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.8041    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -2.0303    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.5259    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.8331    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432   -3.6647    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -2.3195   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.0320    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    2.5500   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    4.1577   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    3.0681   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    2.4444    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    0.9764    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.1651   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.7347    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.0033   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    0.5217    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.3336    2.0921 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25  7  1  0
 21 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylate	Generator
4-Methylumbelliferyl iduronide	MeSH, HMDB
4-Methylumbelliferyl-alpha-L-iduronide	MeSH, HMDB
4-MUBI	MeSH, HMDB
4-Methyl-2-oxo-2H-1-benzopyran-7-yl a-L-ido-pyranosiduronate	Generator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl a-L-ido-pyranosiduronic acid	Generator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronate	Generator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl α-L-ido-pyranosiduronate	Generator
4-Methyl-2-oxo-2H-1-benzopyran-7-yl α-L-ido-pyranosiduronic acid	Generator

Chemical Formula

C₁₆H₁₆O₉

Average Molecular Weight

352.295

Monoisotopic Molecular Weight

352.079432095

IUPAC Name

3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=C2

InChI Identifier

InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)

InChI Key

ARQXEQLMMNGFDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-0.22	ALOGPS
logP	-0.17	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.82 m³·mol⁻¹	ChemAxon
Polarizability	33.04 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	175.43	30932474
DeepCCS	[M-H]-	173.072	30932474
DeepCCS	[M-2H]-	207.014	30932474
DeepCCS	[M+Na]+	182.61	30932474
AllCCS	[M+H]+	180.7	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.7	32859911
AllCCS	[M+HCOO]-	177.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=CC=C12	3193.3	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=CC=C12	2873.3	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=CC=C12	4659.6	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=CC=C12	3223.2	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=CC=C12	2885.7	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=CC=C12	4674.7	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=CC=C12	3217.6	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=CC=C12	2883.2	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=CC=C12	4657.6	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)=CC=C12	3211.1	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)=CC=C12	2896.3	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)=CC=C12	4757.1	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=CC=C12	3137.0	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=CC=C12	2943.1	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=CC=C12	4124.6	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC=C12	3141.4	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC=C12	2928.2	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC=C12	4073.4	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #5	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	3158.4	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #5	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	2929.4	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TMS,isomer #5	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	4086.5	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC=C12	3135.2	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC=C12	2963.9	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC=C12	3717.4	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	3155.3	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	2903.4	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	3671.9	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	3127.8	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	2937.0	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C12	3724.1	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC=C12	3518.9	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC=C12	3121.2	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC=C12	4648.2	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC=C12	3681.3	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC=C12	3395.7	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC=C12	4189.9	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=CC=C12	3718.0	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=CC=C12	3355.9	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=CC=C12	4175.9	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[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)=CC=C12	3873.8	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[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)=CC=C12	3568.5	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[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)=CC=C12	3916.9	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)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)=CC=C12	3905.1	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)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)=CC=C12	3484.2	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #3	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O)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)=CC=C12	3891.0	Standard polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[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)=CC=C12	3865.5	Semi standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[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)=CC=C12	3544.9	Standard non polar	33892256
4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid,3TBDMS,isomer #4	CC1=CC(=O)OC2=CC(OC3OC(C(=O)O[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)=CC=C12	3923.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-004i-4111159000-6a7a2309c742c8e35eec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9243000000-573e2543e2b54c53a7b9	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 20V, Positive-QTOF	splash10-004i-0900000000-971db98d6f938415ef32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 15V, Positive-QTOF	splash10-004i-0900000000-7ed563397452830d1cd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 10V, Positive-QTOF	splash10-004i-0904000000-d00bd023e4d865824a5b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 10V, Positive-QTOF	splash10-004r-0908000000-f716848c32c2fdbab526	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 20V, Positive-QTOF	splash10-056r-0900000000-b8ba67d251b4dfe26822	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 40V, Positive-QTOF	splash10-0ar0-1900000000-63467d33b2490b356ef3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 10V, Negative-QTOF	splash10-0zi0-1509000000-8d784c99b661f01a9650	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 20V, Negative-QTOF	splash10-004i-1912000000-9a15851394d03c7e0579	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 40V, Negative-QTOF	splash10-004i-2900000000-2bf75f9fb41d6d193a8e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 10V, Negative-QTOF	splash10-0fb9-0905000000-7a7025fc0169645fa4c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 20V, Negative-QTOF	splash10-004i-3901000000-a22164c5e5c207d97949	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 40V, Negative-QTOF	splash10-056r-5900000000-cb20a364132d809799f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 10V, Positive-QTOF	splash10-004i-0906000000-47c0bbcaea63ae1b350e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 20V, Positive-QTOF	splash10-00p0-0977000000-a53dee1c043db749483e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid 40V, Positive-QTOF	splash10-004i-1921000000-b5c0ce7c970a6e530845	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB092925

KNApSAcK ID

Not Available

Chemspider ID

2915865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3683393

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid (HMDB0247182)

MOL for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

3D MOL for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

3D SDF for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

3D-SDF for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

PDB for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

3D PDB for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

SMILES for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

INCHI for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

Structure for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

3D Structure for HMDB0247182 (4-Methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-ido-pyranosiduronic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra