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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:03:50 UTC

Update Date

2021-09-23 04:03:50 UTC

HMDB ID

HMDB0301968

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone

Description

5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one.

Structure

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

  Mrv0541 02241212162D          

 33 36  0  0  0  0            999 V2000
   -3.6587    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5165   -1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8020   -1.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0876   -1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0876   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310   -1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455   -0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 21  2  0  0  0  0
 21  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 29 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END

HMDB0301968
     RDKit          3D
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.4789    1.4279   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.8243   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    0.6451   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -0.0365   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.2144   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    0.7773    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949    0.5884    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217    1.5886    1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.6294    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1625   -0.8154    0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9633   -1.6232   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -1.4430   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -2.4500   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.4663    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.2908    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.7752    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -0.5738    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.0408    1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.0875   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    0.1663   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.9736   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.8802    0.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5400   -2.1902    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -2.9195    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.1603    0.9944 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7682    0.2146    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.4927    0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8103    2.4109    1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.4989   -0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6836    2.3076   -1.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.5509   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    1.2229   -2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.3631   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9781   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    1.7147    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152    2.4670    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239   -0.0536    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -2.5739   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -2.4246   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -1.2856    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -1.5192    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.1020   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.5133   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532   -2.0673    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067   -2.8448   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -2.3519    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.1231    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070    0.0866    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    1.9302   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    3.2927    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.1580    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    2.6330   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    1.3897   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 12  5  1  0
 33 15  1  0
 29 20  1  0
  3 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  1
 30 52  1  0
 32 53  1  0
M  END

  Mrv0541 02241212162D          

 33 36  0  0  0  0            999 V2000
   -3.6587    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5165   -1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8020   -1.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0876   -1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0876   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2310   -1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455   -0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 21  2  0  0  0  0
 21  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 29 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301968

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2/t14-,17-,19+,20-,21?/m1/s1

> <INCHI_KEY>
VGWBNVOKYXNHPW-JWFOYSBNSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1573758068785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.6577624146666662

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.371740618168433

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.195110155542036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730891784402

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
109.99399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301968
     RDKit          3D
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.4789    1.4279   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.8243   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    0.6451   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -0.0365   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.2144   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    0.7773    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949    0.5884    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217    1.5886    1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.6294    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1625   -0.8154    0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9633   -1.6232   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -1.4430   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -2.4500   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.4663    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.2908    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.7752    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -0.5738    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.0408    1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.0875   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    0.1663   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.9736   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.8802    0.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5400   -2.1902    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -2.9195    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.1603    0.9944 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7682    0.2146    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.4927    0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8103    2.4109    1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.4989   -0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6836    2.3076   -1.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.5509   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    1.2229   -2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.3631   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9781   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    1.7147    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152    2.4670    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239   -0.0536    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -2.5739   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -2.4246   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -1.2856    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -1.5192    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.1020   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.5133   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532   -2.0673    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067   -2.8448   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -2.3519    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.1231    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070    0.0866    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    1.9302   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    3.2927    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.1580    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    2.6330   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    1.3897   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 12  5  1  0
 33 15  1  0
 29 20  1  0
  3 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  1
 30 52  1  0
 32 53  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      -6.830   1.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.163   1.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.830  -1.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.496  -0.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.496   1.195   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.162   1.965   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.162  -1.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.829  -0.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.829   1.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.495   1.965   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.161   4.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.495   3.505   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.161   1.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.172   1.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.172   3.505   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.506   4.275   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.162  -2.655   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.830  -2.655   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.161   5.815   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.161  -0.345   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.163  -0.345   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.830  -0.345   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -12.164  -1.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.164  -2.655   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.830  -3.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.497  -2.655   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.497  -1.115   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.163  -3.425   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.498  -0.345   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.498  -3.425   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.830  -4.965   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -14.832  -1.115   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.497   1.965   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   21   33                                                  
CONECT    3   21    4   18                                                  
CONECT    4    3    7    5                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   19                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    7                                                            
CONECT   18    3                                                            
CONECT   19   11                                                            
CONECT   20   13                                                            
CONECT   21    2    3   27                                                  
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   21   22   26                                                  
CONECT   28   26                                                            
CONECT   29   23   32                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   29                                                            
CONECT   33    2                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0301968
HETATM    1  O1  UNL     1      -1.479   1.428  -2.764  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.859   0.824  -1.730  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.203   0.645  -1.526  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.589  -0.036  -0.359  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.017  -0.214  -0.145  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.832   0.777   0.339  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.195   0.588   0.532  1.00  0.00           C  
HETATM    8  O2  UNL     1      -8.022   1.589   1.026  1.00  0.00           O  
HETATM    9  C7  UNL     1      -7.762  -0.629   0.233  1.00  0.00           C  
HETATM   10  O3  UNL     1      -9.162  -0.815   0.439  1.00  0.00           O  
HETATM   11  C8  UNL     1      -6.963  -1.623  -0.251  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.608  -1.443  -0.446  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.812  -2.450  -0.936  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.661  -0.466   0.471  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.382  -0.291   0.272  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.435  -0.775   1.206  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.889  -0.574   0.977  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.802  -1.041   1.893  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.413   0.088  -0.128  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.870   0.166  -0.356  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.527  -0.974  -0.072  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.877  -0.880   0.037  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.540  -2.190   0.226  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.101  -2.920   1.330  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.354   0.160   0.994  1.00  0.00           C  
HETATM   26  O9  UNL     1       6.768   0.215   0.917  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.843   1.493   0.573  1.00  0.00           C  
HETATM   28  O10 UNL     1       4.810   2.411   1.639  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.516   1.499  -0.174  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.684   2.308  -1.282  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.478   0.551  -1.032  1.00  0.00           C  
HETATM   32  O12 UNL     1       0.749   1.223  -2.205  1.00  0.00           O  
HETATM   33  C21 UNL     1      -0.896   0.363  -0.835  1.00  0.00           C  
HETATM   34  H1  UNL     1      -3.991   0.978  -2.201  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.387   1.715   0.564  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.515   2.467   1.241  1.00  0.00           H  
HETATM   37  H4  UNL     1      -9.724  -0.054   0.798  1.00  0.00           H  
HETATM   38  H5  UNL     1      -7.455  -2.574  -0.486  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.837  -2.425  -1.109  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.834  -1.286   2.095  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.514  -1.519   2.757  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.875   0.102  -1.543  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.225  -0.513  -0.985  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.653  -2.067   0.416  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.507  -2.845  -0.671  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.958  -2.352   2.118  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.133  -0.123   2.040  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.207   0.087   1.797  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.604   1.930  -0.124  1.00  0.00           H  
HETATM   50  H17 UNL     1       4.606   3.293   1.206  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.824   2.158   0.497  1.00  0.00           H  
HETATM   52  H19 UNL     1       4.635   2.633  -1.333  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.659   1.390  -2.520  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4    4   34
CONECT    4    5   14
CONECT    5    6    6   12
CONECT    6    7   35
CONECT    7    8    9    9
CONECT    8   36
CONECT    9   10   11
CONECT   10   37
CONECT   11   12   12   38
CONECT   12   13
CONECT   13   39
CONECT   14   15
CONECT   15   16   16   33
CONECT   16   17   40
CONECT   17   18   19   19
CONECT   18   41
CONECT   19   20   31
CONECT   20   21   29   42
CONECT   21   22
CONECT   22   23   25   43
CONECT   23   24   44   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   51
CONECT   30   52
CONECT   31   32   33   33
CONECT   32   53
END

HMDB0301968
     RDKit          3D
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone
 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.4789    1.4279   -2.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.8243   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    0.6451   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -0.0365   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -0.2144   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    0.7773    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949    0.5884    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0217    1.5886    1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.6294    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1625   -0.8154    0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9633   -1.6232   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -1.4430   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120   -2.4500   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.4663    0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.2908    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.7752    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -0.5738    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.0408    1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.0875   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    0.1663   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266   -0.9736   -0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.8802    0.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5400   -2.1902    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -2.9195    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.1603    0.9944 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7682    0.2146    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.4927    0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8103    2.4109    1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.4989   -0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6836    2.3076   -1.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.5509   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    1.2229   -2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.3631   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    0.9781   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    1.7147    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152    2.4670    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239   -0.0536    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -2.5739   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -2.4246   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -1.2856    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -1.5192    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.1020   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.5133   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532   -2.0673    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067   -2.8448   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   -2.3519    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.1231    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070    0.0866    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    1.9302   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    3.2927    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.1580    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    2.6330   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591    1.3897   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 12  5  1  0
 33 15  1  0
 29 20  1  0
  3 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 20 42  1  0
 22 43  1  6
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  1
 30 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-C-b-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone	Generator
6-C-Β-D-glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone	Generator

Chemical Formula

C₂₁H₂₀O₁₂

Average Molecular Weight

464.3763

Monoisotopic Molecular Weight

464.095476104

IUPAC Name

5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2/t14-,17-,19+,20-,21?/m1/s1

InChI Key

VGWBNVOKYXNHPW-JWFOYSBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Hydroxyquinol derivative
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301968)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

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	0.27	ALOGPS
logP	-0.66	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.99 m³·mol⁻¹	ChemAxon
Polarizability	44.16 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
AllCCS	[M+H]+	209.04	32859911
AllCCS	[M+H-H2O]+	206.592	32859911
AllCCS	[M+Na]+	211.935	32859911
AllCCS	[M+NH4]+	211.291	32859911
AllCCS	[M-H]-	206.284	32859911
AllCCS	[M+Na-2H]-	207.131	32859911
AllCCS	[M+HCOO]-	208.222	32859911
DeepCCS	[M+H]+	196.165	30932474
DeepCCS	[M-H]-	194.026	30932474
DeepCCS	[M-2H]-	227.267	30932474
DeepCCS	[M+Na]+	202.078	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone,4TMS,isomer #70	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC(O)=C(O)C=C1O)O2	4148.6	Semi standard non polar	33892256
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone,4TMS,isomer #70	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC(O)=C(O)C=C1O)O2	4068.9	Standard non polar	33892256
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone,4TMS,isomer #70	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC(O)=C(O)C=C1O)O2	5121.9	Standard polar	33892256
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone,5TMS,isomer #90	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC(O)=C(O)C=C1O)O2	4113.1	Semi standard non polar	33892256
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone,5TMS,isomer #90	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC(O)=C(O)C=C1O)O2	4034.7	Standard non polar	33892256
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone,5TMS,isomer #90	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1C1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)C=C(C1=CC(O)=C(O)C=C1O)O2	4827.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 10V, Positive-QTOF	splash10-014j-0001900000-bc80206008b514670b04	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 20V, Positive-QTOF	splash10-01ot-2304900000-147665005945d200c5dd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 40V, Positive-QTOF	splash10-0a4i-3169200000-fde84de8d0d417fa66ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 10V, Negative-QTOF	splash10-03di-0002900000-c9ad25a33937390bec8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 20V, Negative-QTOF	splash10-0h94-6308900000-9eb10f46ec2fd7af8ac8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 40V, Negative-QTOF	splash10-0kbf-9517100000-4ae9b70083955ed0457d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 10V, Positive-QTOF	splash10-014i-0000900000-efd108638fa903352a90	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 20V, Positive-QTOF	splash10-014i-0000900000-efd108638fa903352a90	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 40V, Positive-QTOF	splash10-014i-0309600000-129273a553797c412628	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 10V, Negative-QTOF	splash10-03di-0000900000-3b0f1695111c0ccef3be	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 20V, Negative-QTOF	splash10-03di-0000900000-77e0e04e755f92823e40	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone 40V, Negative-QTOF	splash10-0296-0955400000-355ab05f972901e42e40	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001694

KNApSAcK ID

Not Available

Chemspider ID

59696228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone (HMDB0301968)

MOL for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

3D MOL for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

3D SDF for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

3D-SDF for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

PDB for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

3D PDB for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

SMILES for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

INCHI for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

Structure for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

3D Structure for HMDB0301968 (6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra