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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:18 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033275

Secondary Accession Numbers

HMDB33275

Metabolite Identification

Common Name

5-Hydroxyauranetin

Description

5-Hydroxyauranetin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, 5-hydroxyauranetin is considered to be a flavonoid. 5-Hydroxyauranetin has been detected, but not quantified in, citrus. This could make 5-hydroxyauranetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxyauranetin.

Structure

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

  Mrv0541 02241209312D          

 28 30  0  0  0  0            999 V2000
   -2.4992    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 28  1  0  0  0  0
 14 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 27  1  0  0  0  0
M  END

HMDB0033275
     RDKit          3D
5-Hydroxyauranetin
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.2999    1.5124   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    1.6853   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    1.1285   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.3915    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.1486    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.0292    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -0.4228    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.3626   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.7418   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.6344   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.1299   -2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.2809   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -1.0255   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.9152   -2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    0.2382   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.5261    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -1.9277    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -0.9610    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -1.6432    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -2.1389    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -1.2440    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.3414    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.7905    3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.9072    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.9995    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1662    3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.7827   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.3250   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544    2.1055    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599    1.8360   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    0.4413   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655    0.2439    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.7315    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.7025   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.5148   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.7988   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    0.6892   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826   -0.0368   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.9555   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -0.0507    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.5974    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221   -1.3926    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.4627    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.0714    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.2642    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.0935    4.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.9678   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.9078   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 24  7  2  0
 21  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

  Mrv0541 02241209312D          

 28 30  0  0  0  0            999 V2000
   -2.4992    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 28  1  0  0  0  0
 14 26  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033275

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3

> <INCHI_KEY>
KBYYZSYVUWCARH-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56425867458951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.549137755666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455883514692514

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228456617474033

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
101.52349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyauranetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033275
     RDKit          3D
5-Hydroxyauranetin
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.2999    1.5124   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    1.6853   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    1.1285   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.3915    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.1486    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.0292    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -0.4228    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.3626   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.7418   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.6344   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.1299   -2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.2809   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -1.0255   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.9152   -2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    0.2382   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.5261    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -1.9277    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -0.9610    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -1.6432    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -2.1389    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -1.2440    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.3414    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.7905    3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.9072    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.9995    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1662    3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.7827   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.3250   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544    2.1055    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599    1.8360   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    0.4413   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655    0.2439    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.7315    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.7025   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.5148   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.7988   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    0.6892   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826   -0.0368   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.9555   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -0.0507    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.5974    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221   -1.3926    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.4627    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.0714    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.2642    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.0935    4.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.9678   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.9078   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 24  7  2  0
 21  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.665   1.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.665  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.332  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001   1.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.332   1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.668  -1.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.663  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.663   1.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.668   1.925   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.332   3.467   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.998   1.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.998  -1.155   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.332  -2.696   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.668   3.467   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.999   1.925   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.999  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999  -2.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.332  -3.467   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.663  -2.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.663  -1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.332  -0.384   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.998  -3.467   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.999   3.467   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.334   1.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.001  -3.467   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.334  -2.696   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.334  -0.387   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    5    9   15                                                  
CONECT   11    6                                                            
CONECT   12    1   25                                                       
CONECT   13    2   28                                                       
CONECT   14    3   26                                                       
CONECT   15   10                                                            
CONECT   16    9   24                                                       
CONECT   17    8   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21                                                       
CONECT   23   20   27                                                       
CONECT   24   16                                                            
CONECT   25   12                                                            
CONECT   26   14                                                            
CONECT   27   23                                                            
CONECT   28   13                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033275
HETATM    1  C1  UNL     1       7.300   1.512  -0.599  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.071   1.685  -1.304  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.901   1.128  -0.818  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.850   0.391   0.347  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.648  -0.149   0.794  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.506   0.029   0.115  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.169  -0.423   0.464  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.190  -0.363  -0.450  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.036  -0.742  -0.239  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.978  -0.634  -1.268  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.618  -0.130  -2.504  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.735   1.281  -2.718  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.282  -1.026  -1.081  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.216  -0.915  -2.113  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.002   0.238  -2.312  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.623  -1.526   0.158  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.928  -1.928   0.375  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.842  -0.961   0.867  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.715  -1.643   1.191  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.027  -2.139   2.436  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.395  -1.244   0.991  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.462  -1.341   1.987  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.721  -1.790   3.133  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.854  -0.907   1.682  1.00  0.00           C  
HETATM   25  O8  UNL     1       1.787  -1.000   2.696  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.815   0.166   3.557  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.579   0.783  -1.070  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.739   1.325  -1.538  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.254   2.105   0.342  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.160   1.836  -1.203  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.402   0.441  -0.299  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.765   0.244   0.902  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.659  -0.731   1.676  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.733   1.703  -2.944  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.443   1.515  -3.518  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.085   1.799  -1.788  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.713   0.689  -3.272  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.083  -0.037  -2.270  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.744   0.955  -1.496  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.302  -0.051   1.244  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.502  -0.597   0.049  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.422  -1.393   1.716  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.929  -2.463   2.724  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.926   1.071   2.932  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.847   0.264   4.093  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.639   0.093   4.286  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.679   0.968  -1.679  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.793   1.908  -2.455  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   27
CONECT    7    8   24   24
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   13
CONECT   11   12
CONECT   12   34   35   36
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   37   38   39
CONECT   16   17   19
CONECT   17   18
CONECT   18   40   41   42
CONECT   19   20   21   21
CONECT   20   43
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26
CONECT   26   44   45   46
CONECT   27   28   28   47
CONECT   28   48
END

HMDB0033275
     RDKit          3D
5-Hydroxyauranetin
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.2999    1.5124   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    1.6853   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    1.1285   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.3915    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.1486    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.0292    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -0.4228    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.3626   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.7418   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778   -0.6344   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.1299   -2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.2809   -2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -1.0255   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.9152   -2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    0.2382   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.5261    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -1.9277    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -0.9610    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -1.6432    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -2.1389    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -1.2440    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.3414    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.7905    3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.9072    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.9995    2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.1662    3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.7827   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.3250   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544    2.1055    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599    1.8360   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    0.4413   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655    0.2439    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.7315    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    1.7025   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.5148   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.7988   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128    0.6892   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826   -0.0368   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.9555   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -0.0507    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -0.5974    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221   -1.3926    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.4627    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.0714    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    0.2642    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.0935    4.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.9678   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.9078   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 24  7  2  0
 21  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-3,6,7,8,4'-pentamethoxyflavone	MeSH
4'-O-Methylcalycopterin	HMDB
5-Hydroxy-3,4',6,7,8-pentamethoxyflavone	HMDB
5-Hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB

Chemical Formula

C₂₀H₂₀O₈

Average Molecular Weight

388.368

Monoisotopic Molecular Weight

388.115817616

IUPAC Name

5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

5-hydroxyauranetin

CAS Registry Number

50439-46-8

SMILES

COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3

InChI Key

KBYYZSYVUWCARH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

8-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113314 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033275)
Cell membrane (HMDB: HMDB0033275)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033275)

Source

Exogenous

Exogenous (HMDB: HMDB0033275)

Food

Food (HMDB: HMDB0033275)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0033275)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033275)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 127 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.55	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.52 m³·mol⁻¹	ChemAxon
Polarizability	39.56 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.38	31661259
DarkChem	[M-H]-	189.693	31661259
DeepCCS	[M+H]+	186.473	30932474
DeepCCS	[M-H]-	184.115	30932474
DeepCCS	[M-2H]-	218.044	30932474
DeepCCS	[M+Na]+	193.273	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.1	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyauranetin	COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	4929.7	Standard polar	33892256
5-Hydroxyauranetin	COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	3304.2	Standard non polar	33892256
5-Hydroxyauranetin	COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1	3190.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyauranetin,1TMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(OC)C(OC)=C3O2)C=C1	3188.5	Semi standard non polar	33892256
5-Hydroxyauranetin,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C(OC)=C3O2)C=C1	3395.7	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 - 5-Hydroxyauranetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-0029000000-0b0b1129584de508a434	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyauranetin GC-MS (1 TMS) - 70eV, Positive	splash10-006t-1113900000-9698c97fe9afa8df2026	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyauranetin 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 - 5-Hydroxyauranetin 10V, Positive-QTOF	splash10-000i-0009000000-2341ffcf02e65a34b2f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 20V, Positive-QTOF	splash10-000i-0009000000-6b0428350d512781a903	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 40V, Positive-QTOF	splash10-0006-0149000000-df93e7184b087c691f26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 10V, Negative-QTOF	splash10-000i-0009000000-03bb3f948b9f5623b314	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 20V, Negative-QTOF	splash10-000i-0009000000-563ea13309293448342f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 40V, Negative-QTOF	splash10-0h9d-3597000000-218db5faabb5dac57ce5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 10V, Negative-QTOF	splash10-000i-0009000000-035da719ec100ab7be19	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 20V, Negative-QTOF	splash10-000i-0029000000-3ecefff4a9d34c4d9fc6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 40V, Negative-QTOF	splash10-0ar0-2893000000-931d6cf6529d032e3113	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 10V, Positive-QTOF	splash10-000i-0009000000-ede85f82b500aeed4a15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 20V, Positive-QTOF	splash10-000i-0009000000-5023012497465e1b00ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyauranetin 40V, Positive-QTOF	splash10-004r-1094000000-3378917b129e226c96f1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011298

KNApSAcK ID

C00004673

Chemspider ID

9254772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11079623

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Hydroxyauranetin (HMDB0033275)

MOL for HMDB0033275 (5-Hydroxyauranetin)

3D MOL for HMDB0033275 (5-Hydroxyauranetin)

3D SDF for HMDB0033275 (5-Hydroxyauranetin)

3D-SDF for HMDB0033275 (5-Hydroxyauranetin)

PDB for HMDB0033275 (5-Hydroxyauranetin)

3D PDB for HMDB0033275 (5-Hydroxyauranetin)

SMILES for HMDB0033275 (5-Hydroxyauranetin)

INCHI for HMDB0033275 (5-Hydroxyauranetin)

Structure for HMDB0033275 (5-Hydroxyauranetin)

3D Structure for HMDB0033275 (5-Hydroxyauranetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra