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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:23:16 UTC

Update Date

2021-09-26 23:06:13 UTC

HMDB ID

HMDB0253170

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hibifolin

Description

6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position. Based on a literature review very few articles have been published on 6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hibifolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hibifolin 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

  Mrv1533004241523092D          

 35 38  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -2.8579    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   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
    2.8579   -0.0000    0.0000 O   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
    2.1434    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 22 32  1  0  0  0  0
  8 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 35  1  0  0  0  0
M  END

HMDB0253170
     RDKit          3D
Hibifolin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.5204   -0.6151   -1.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    0.2791   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    1.2792   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    0.3267    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -0.7357    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -0.4158    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -1.6013    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -2.1380   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -3.0258   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -3.4371   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -3.5409   -2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -3.1485   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -3.6658   -3.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -2.2598   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -1.8629   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -2.2993   -3.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.9611   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -0.5683   -1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -0.4883   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    0.4520    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.7130    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    1.6046    2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    2.2774    2.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    3.1801    3.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    2.0662    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106    2.7520    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    1.1494    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.9037   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.7417   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.6056    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.4263    0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    1.5387    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.9731    2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.6613    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    2.5795    0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550    2.2231   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    0.2331    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.0698   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -3.1532   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.2358   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -4.3252   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.8835   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.1647    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    1.7460    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    3.3255    4.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    2.5581    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    1.0249   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    0.1580    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    2.3584    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.5335    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7692    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    2.0020   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    2.1158    1.3018 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 29  8  1  0
 29 14  2  0
 27 20  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
M  END

  Mrv1533004241523092D          

 35 38  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -2.8579    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   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
    2.8579   -0.0000    0.0000 O   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
    2.1434    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
 22 32  1  0  0  0  0
  8 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253170

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)

> <INCHI_KEY>
KHVMAMXQPVHXTJ-UHFFFAOYSA-N

> <FORMULA>
C21H18O14

> <MOLECULAR_WEIGHT>
494.361

> <EXACT_MASS>
494.06965526

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.337864413292465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.0950594129999997

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.761175699507522

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5577205989378986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954985561482883

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999998

> <JCHEM_REFRACTIVITY>
110.8549

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253170
     RDKit          3D
Hibifolin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.5204   -0.6151   -1.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    0.2791   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    1.2792   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    0.3267    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -0.7357    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -0.4158    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -1.6013    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -2.1380   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -3.0258   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -3.4371   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -3.5409   -2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -3.1485   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -3.6658   -3.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -2.2598   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -1.8629   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -2.2993   -3.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.9611   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -0.5683   -1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -0.4883   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    0.4520    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.7130    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    1.6046    2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    2.2774    2.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    3.1801    3.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    2.0662    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106    2.7520    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    1.1494    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.9037   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.7417   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.6056    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.4263    0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    1.5387    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.9731    2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.6613    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    2.5795    0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550    2.2231   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    0.2331    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.0698   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -3.1532   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.2358   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -4.3252   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.8835   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.1647    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    1.7460    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    3.3255    4.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    2.5581    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    1.0249   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    0.1580    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    2.3584    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.5335    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7692    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    2.0020   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    2.1158    1.3018 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 29  8  1  0
 29 14  2  0
 27 20  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24                                                            
CONECT   31   23                                                            
CONECT   32   22                                                            
CONECT   33    8                                                            
CONECT   34    4                                                            
CONECT   35    3                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0253170
HETATM    1  O1  UNL     1      -4.520  -0.615  -1.968  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.781   0.279  -1.140  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.660   1.279  -1.503  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.194   0.327   0.226  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.334  -0.736   0.458  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.007  -0.416   0.182  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.245  -1.601   0.307  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.542  -2.138  -0.789  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.193  -3.026  -1.613  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.514  -3.437  -1.427  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.471  -3.541  -2.699  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.832  -3.149  -2.896  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.535  -3.666  -3.976  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.474  -2.260  -2.064  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.774  -1.863  -2.249  1.00  0.00           C  
HETATM   16  O7  UNL     1       3.444  -2.299  -3.203  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.386  -0.961  -1.378  1.00  0.00           C  
HETATM   18  O8  UNL     1       4.694  -0.568  -1.570  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.634  -0.488  -0.330  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.114   0.452   0.674  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.331   0.713   1.804  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.695   1.605   2.781  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.889   2.277   2.648  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.267   3.180   3.629  1.00  0.00           O  
HETATM   25  C16 UNL     1       4.710   2.066   1.558  1.00  0.00           C  
HETATM   26  O10 UNL     1       5.911   2.752   1.438  1.00  0.00           O  
HETATM   27  C17 UNL     1       4.285   1.149   0.599  1.00  0.00           C  
HETATM   28  O11 UNL     1       1.377  -0.904  -0.194  1.00  0.00           O  
HETATM   29  C18 UNL     1       0.770  -1.742  -0.983  1.00  0.00           C  
HETATM   30  C19 UNL     1      -1.462   0.606   1.130  1.00  0.00           C  
HETATM   31  O12 UNL     1      -0.548   1.426   0.476  1.00  0.00           O  
HETATM   32  C20 UNL     1      -2.587   1.539   1.608  1.00  0.00           C  
HETATM   33  O13 UNL     1      -3.142   0.973   2.728  1.00  0.00           O  
HETATM   34  C21 UNL     1      -3.551   1.661   0.448  1.00  0.00           C  
HETATM   35  O14 UNL     1      -4.531   2.580   0.849  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.655   2.223  -1.167  1.00  0.00           H  
HETATM   37  H2  UNL     1      -5.036   0.233   0.943  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.886  -0.070  -0.878  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.118  -3.153  -0.694  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.996  -4.236  -3.336  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.115  -4.325  -4.625  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.279  -0.883  -2.311  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.403   0.165   1.892  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.026   1.746   3.624  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.661   3.326   4.419  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.472   2.558   0.619  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.945   1.025  -0.234  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.946   0.158   1.998  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.582   2.358   0.777  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.165   2.534   1.869  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.095   0.769   2.672  1.00  0.00           H  
HETATM   52  H17 UNL     1      -2.993   2.002  -0.435  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.272   2.116   1.302  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   36
CONECT    4    5   34   37
CONECT    5    6
CONECT    6    7   30   38
CONECT    7    8
CONECT    8    9    9   29
CONECT    9   10   11
CONECT   10   39
CONECT   11   12   12   40
CONECT   12   13   14
CONECT   13   41
CONECT   14   15   29   29
CONECT   15   16   16   17
CONECT   17   18   19   19
CONECT   18   42
CONECT   19   20   28
CONECT   20   21   21   27
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   25
CONECT   24   45
CONECT   25   26   27   27
CONECT   26   46
CONECT   27   47
CONECT   28   29
CONECT   30   31   32   48
CONECT   31   49
CONECT   32   33   34   50
CONECT   33   51
CONECT   34   35   52
CONECT   35   53
END

HMDB0253170
     RDKit          3D
Hibifolin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.5204   -0.6151   -1.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    0.2791   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    1.2792   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    0.3267    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -0.7357    0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -0.4158    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -1.6013    0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -2.1380   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -3.0258   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -3.4371   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -3.5409   -2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -3.1485   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -3.6658   -3.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -2.2598   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -1.8629   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -2.2993   -3.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.9611   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -0.5683   -1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -0.4883   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142    0.4520    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.7130    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    1.6046    2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    2.2774    2.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    3.1801    3.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    2.0662    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106    2.7520    1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    1.1494    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.9037   -0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.7417   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.6056    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    1.4263    0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    1.5387    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.9731    2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.6613    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    2.5795    0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550    2.2231   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    0.2331    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.0698   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -3.1532   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.2358   -3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152   -4.3252   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.8835   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.1647    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    1.7460    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    3.3255    4.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    2.5581    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    1.0249   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    0.1580    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    2.3584    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.5335    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7692    2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    2.0020   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    2.1158    1.3018 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
 28 29  1  0
  6 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 29  8  1  0
 29 14  2  0
 27 20  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
 35 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₁₈O₁₄

Average Molecular Weight

494.361

Monoisotopic Molecular Weight

494.06965526

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)

InChI Key

KHVMAMXQPVHXTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glucuronides

Alternative Parents

Substituents

Flavonoid-8-o-glucuronide
Flavonoid-8-o-glycoside
3-hydroxyflavone
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
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	1.08	ALOGPS
logP	-0.095	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.85 m³·mol⁻¹	ChemAxon
Polarizability	44.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.305	30932474
DeepCCS	[M-H]-	198.909	30932474
DeepCCS	[M-2H]-	231.792	30932474
DeepCCS	[M+Na]+	207.217	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hibifolin	OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O	6017.0	Standard polar	33892256
Hibifolin	OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O	4491.9	Standard non polar	33892256
Hibifolin	OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O	4695.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hibifolin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5091.3	Semi standard non polar	33892256
Hibifolin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4526.0	Standard non polar	33892256
Hibifolin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5916.0	Standard polar	33892256
Hibifolin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(O)C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5104.6	Semi standard non polar	33892256
Hibifolin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(O)C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4524.6	Standard non polar	33892256
Hibifolin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(O)C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5868.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r0-9308600000-27ff115caa5d1af2a538	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hibifolin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	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 - Hibifolin 10V, Positive-QTOF	splash10-0002-0000900000-fabce7d42dec187a2ccb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hibifolin 20V, Positive-QTOF	splash10-0002-0000900000-0c5b119cb00083a130be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hibifolin 40V, Positive-QTOF	splash10-0002-2109400000-6bed7c8a39871c87f837	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hibifolin 10V, Negative-QTOF	splash10-0006-0000900000-0d10f1f45ecfafd40c51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hibifolin 20V, Negative-QTOF	splash10-0006-0004900000-159c05faad86b9c65bda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hibifolin 40V, Negative-QTOF	splash10-00mo-2709700000-a39c26b9c371c800283f	2021-10-12	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

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

15926905

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 Hibifolin (HMDB0253170)

MOL for HMDB0253170 (Hibifolin)

3D MOL for HMDB0253170 (Hibifolin)

3D SDF for HMDB0253170 (Hibifolin)

3D-SDF for HMDB0253170 (Hibifolin)

PDB for HMDB0253170 (Hibifolin)

3D PDB for HMDB0253170 (Hibifolin)

SMILES for HMDB0253170 (Hibifolin)

INCHI for HMDB0253170 (Hibifolin)

Structure for HMDB0253170 (Hibifolin)

3D Structure for HMDB0253170 (Hibifolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra