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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-16 14:55:59 UTC

Update Date

2021-09-14 15:16:37 UTC

HMDB ID

HMDB0129424

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 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. 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,4,5-trihydroxy-6-({7-oxo-7h-furochromen-4-yl}oxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-7h-furochromen-7-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

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


  Mrv1652308211912372D          

 27 30  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    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
    0.7145    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
    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0129424
     RDKit          3D
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic ...
 41 44  0  0  0  0  0  0  0  0999 V2000
   -4.3863    2.2134    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    2.1502    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    3.3108    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.8554    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.0375   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.1875   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -0.0846   -1.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.3300   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.5693   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.7925   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -3.6769   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -3.0747   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.8250   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.8107    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.4408    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    1.3866    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.6114    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    3.4667    2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.9424    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    1.9589    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.6678    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.1057   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.3979   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.3414   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -2.1481    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.0047   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.1825    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    4.2384    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.3606    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.5471    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -2.9984   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -4.7081   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -1.0240    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    3.9601    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    2.2226   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.0771   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5748   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -1.8676   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7158    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.4188   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -0.3477   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  4  1  0
 21  8  1  0
 13  9  1  0
 21 15  2  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
 26 40  1  0
 27 41  1  0
M  END


  Mrv1652308211912372D          

 27 30  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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    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
    0.7145    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
    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0129424

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O10/c18-10-2-1-6-9(25-10)5-8-7(3-4-24-8)14(6)26-17-13(21)11(19)12(20)15(27-17)16(22)23/h1-5,11-13,15,17,19-21H,(H,22,23)

> <INCHI_KEY>
VLWJVRACXDFSKC-UHFFFAOYSA-N

> <FORMULA>
C17H14O10

> <MOLECULAR_WEIGHT>
378.289

> <EXACT_MASS>
378.058696651

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12437185517605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.30887586100000025

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216758691074874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6333545684166215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8303851162398503

> <JCHEM_POLAR_SURFACE_AREA>
155.89

> <JCHEM_REFRACTIVITY>
84.3824

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0129424
     RDKit          3D
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic ...
 41 44  0  0  0  0  0  0  0  0999 V2000
   -4.3863    2.2134    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    2.1502    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    3.3108    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.8554    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.0375   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.1875   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -0.0846   -1.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.3300   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.5693   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.7925   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -3.6769   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -3.0747   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.8250   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.8107    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.4408    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    1.3866    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.6114    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    3.4667    2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.9424    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    1.9589    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.6678    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.1057   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.3979   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.3414   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -2.1481    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.0047   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.1825    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    4.2384    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.3606    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.5471    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -2.9984   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -4.7081   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -1.0240    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    3.9601    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    2.2226   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.0771   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5748   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -1.8676   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7158    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.4188   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -0.3477   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  4  1  0
 21  8  1  0
 13  9  1  0
 21 15  2  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
 26 40  1  0
 27 41  1  0
M  END

HEADER    PROTEIN                                 21-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-AUG-19         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   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.466   4.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.371   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   8.470   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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.466   1.834   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   10                                                       
CONECT    3    4    7                                                       
CONECT    4    3   24                                                       
CONECT    5    8    9                                                       
CONECT    6    1    9   14                                                  
CONECT    7    3    8   14                                                  
CONECT    8    5    7   24                                                  
CONECT    9    5    6   25                                                  
CONECT   10    2   18   25                                                  
CONECT   11   12   13   19                                                  
CONECT   12   11   15   20                                                  
CONECT   13   11   17   21                                                  
CONECT   14    6    7   26                                                  
CONECT   15   12   16   27                                                  
CONECT   16   15   22   23                                                  
CONECT   17   13   26   27                                                  
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24    4    8                                                       
CONECT   25    9   10                                                       
CONECT   26   14   17                                                       
CONECT   27   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0129424
HETATM    1  O1  UNL     1      -4.386   2.213   1.043  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.297   2.150   0.443  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.686   3.311   0.009  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.621   0.855   0.173  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.436   1.037  -0.500  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.738  -0.187  -0.524  1.00  0.00           C  
HETATM    7  O4  UNL     1       0.531  -0.085  -1.072  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.744  -0.330  -0.516  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.334  -1.569  -0.570  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.959  -2.792  -1.120  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.981  -3.677  -0.847  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.927  -3.075  -0.182  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.574  -1.825  -0.002  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.257  -0.811   0.646  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.684   0.441   0.712  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.348   1.387   1.329  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.907   2.611   1.455  1.00  0.00           C  
HETATM   18  O7  UNL     1       4.603   3.467   2.064  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.668   2.942   0.910  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.955   1.959   0.256  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.435   0.668   0.131  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.574  -1.106  -1.389  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.788  -0.398  -2.596  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.953  -1.341  -0.808  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.948  -2.148   0.302  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.598  -0.005  -0.603  1.00  0.00           C  
HETATM   27  O10 UNL     1      -4.722  -0.183   0.187  1.00  0.00           O  
HETATM   28  H1  UNL     1      -3.004   4.238   0.228  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.467   0.361   1.156  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.763  -0.547   0.517  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.059  -2.998  -1.647  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.005  -4.708  -1.134  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.235  -1.024   1.090  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.312   3.960   1.020  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.995   2.223  -0.167  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.127  -2.077  -1.591  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.809   0.575  -2.406  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.534  -1.868  -1.612  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.677  -1.716   1.135  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.870   0.419  -1.578  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.512  -0.348  -0.386  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   26   29
CONECT    5    6
CONECT    6    7   22   30
CONECT    7    8
CONECT    8    9    9   21
CONECT    9   10   13
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   33
CONECT   15   16   21   21
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   34
CONECT   20   21   35
CONECT   22   23   24   36
CONECT   23   37
CONECT   24   25   26   38
CONECT   25   39
CONECT   26   27   40
CONECT   27   41
END

HMDB0129424
     RDKit          3D
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic ...
 41 44  0  0  0  0  0  0  0  0999 V2000
   -4.3863    2.2134    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    2.1502    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    3.3108    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.8554    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.0375   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.1875   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -0.0846   -1.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.3300   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.5693   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.7925   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -3.6769   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -3.0747   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.8250   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.8107    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.4408    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    1.3866    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.6114    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    3.4667    2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.9424    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    1.9589    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.6678    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.1057   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.3979   -2.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -1.3414   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -2.1481    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.0047   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -0.1825    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    4.2384    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.3606    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.5471    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -2.9984   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -4.7081   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -1.0240    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    3.9601    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    2.2226   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.0771   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5748   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -1.8676   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7158    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.4188   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123   -0.3477   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  4  1  0
 21  8  1  0
 13  9  1  0
 21 15  2  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
 26 40  1  0
 27 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₁₄O₁₀

Average Molecular Weight

378.289

Monoisotopic Molecular Weight

378.058696651

IUPAC Name

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

Traditional Name

3,4,5-trihydroxy-6-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C17H14O10/c18-10-2-1-6-9(25-10)5-8-7(3-4-24-8)14(6)26-17-13(21)11(19)12(20)15(27-17)16(22)23/h1-5,11-13,15,17,19-21H,(H,22,23)

InChI Key

VLWJVRACXDFSKC-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
Furanocoumarin
Linear furanocoumarin
1-o-glucuronide
Psoralen
O-glucuronide
Glucuronic acid or derivatives
Coumarin
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Beta-hydroxy acid
Pyranone
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Furan
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0129424)

Grapefruit (HMDB: HMDB0129424)

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	-0.02	ALOGPS
logP	-0.31	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.38 m³·mol⁻¹	ChemAxon
Polarizability	34.12 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]+	184.348	31661259
DarkChem	[M-H]-	182.915	31661259
DeepCCS	[M+H]+	186.006	30932474
DeepCCS	[M-H]-	183.648	30932474
DeepCCS	[M-2H]-	217.584	30932474
DeepCCS	[M+Na]+	193.159	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid	OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(O)C1O)C(O)=O	4536.9	Standard polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid	OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(O)C1O)C(O)=O	3211.9	Standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid	OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(O)C1O)C(O)=O	3595.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O)C1O	3524.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C1O	3493.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C1O	3530.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O)C1O	3506.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O	3457.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3474.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3475.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C	3446.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C1O[Si](C)(C)C	3467.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O	3474.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3449.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3463.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3463.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3464.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3453.1	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O)C1O	3819.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C1O	3794.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C1O	3833.4	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O)C1O	3783.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4002.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4032.2	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4042.8	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3994.3	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C1O[Si](C)(C)C(C)(C)C	4029.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4005.7	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4172.0	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4193.9	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4215.5	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4181.6	Semi standard non polar	33892256
3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C3C=COC3=CC3=C2C=CC(=O)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4345.1	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 - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-3122059000-6b647883a7791e78cce6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-9155000000-379f0ac22e668c29f43d	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-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-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 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 - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0w29-0079000000-25b8e2127990944ee8b0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0udi-0391000000-d63c8e993ccc3a67be34	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0w29-1930000000-39235949e0cec366623f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fc0-0149000000-250e57c036d1d269bf0f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0udi-1294000000-e76edeba6e602be09379	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0pb9-3950000000-3439426affa7a5a7aeed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 10V, Negative-QTOF	splash10-004i-0019000000-6139753aad47464088ea	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0kdi-7169000000-b60d123a10d16869b84f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0k9i-4951000000-bb891f0a5a6ade261234	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0ufr-0096000000-b735052e24e575fe55a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0h00-0259000000-7985ddac4ad7a1dadf0f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0v00-2791000000-ea25144fc7eb383c921d	2021-09-25	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

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

Not Available

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

131835673

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid (HMDB0129424)

MOL for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D MOL for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D SDF for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

PDB for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D PDB for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

SMILES for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

INCHI for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

Structure for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D Structure for HMDB0129424 (3,4,5-trihydroxy-6-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra