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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:10:11 UTC

Update Date

2021-09-24 03:10:11 UTC

HMDB ID

HMDB0303601

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydrowogonin 7-glucoside

Description

Dihydrowogonin 7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Dihydrowogonin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrowogonin 7-glucoside can be found in sour cherry, which makes dihydrowogonin 7-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241211562D          

 32 35  0  0  0  0            999 V2000
   -0.3569   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0303601
     RDKit          3D
Dihydrowogonin 7-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.3186   -1.4840    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.0991    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.6302    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.8014   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.2115   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.2508   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    0.8586   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    0.1048    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.8070    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    0.0218    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -1.2570    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -1.4035    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -1.3716   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -2.6107   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1742   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -2.1154   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.5154   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    2.0852   -2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    2.7784   -3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.8924   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.1764   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.0359    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4053    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.3102    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -0.1126    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -1.1433    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -1.7815    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -1.3586    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.3389    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    1.8211   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    2.4484   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    3.4446   -2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.7461    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.9383    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.0106    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.8154   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    0.0257    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    0.9053    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    1.8166    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    0.5625    3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -2.0490    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224   -2.0055    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.5350   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -3.0433   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -1.3109   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.7775   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    1.6533   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    3.2048   -3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.2999    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    0.3766   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -1.4746   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -2.5835    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.8605    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.0267    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    0.8937   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    2.4584   -1.2398 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 21  3  1  0
 29 24  1  0
 15  6  1  0
 31 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
M  END


  Mrv0541 02241211562D          

 32 35  0  0  0  0            999 V2000
   -0.3569   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303601

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC(CC2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-6,8,13,15,17-19,22-23,25-28H,7,9H2,1H3

> <INCHI_KEY>
BZGHUZGALXIEBL-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.50766852843555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8-methoxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7129340130000004

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204177502241679

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.340347237735559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549817883

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
107.91649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-methoxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303601
     RDKit          3D
Dihydrowogonin 7-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.3186   -1.4840    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.0991    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.6302    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.8014   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.2115   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.2508   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    0.8586   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    0.1048    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.8070    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    0.0218    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -1.2570    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -1.4035    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -1.3716   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -2.6107   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1742   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -2.1154   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.5154   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    2.0852   -2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    2.7784   -3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.8924   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.1764   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.0359    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4053    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.3102    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -0.1126    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -1.1433    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -1.7815    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -1.3586    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.3389    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    1.8211   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    2.4484   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    3.4446   -2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.7461    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.9383    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.0106    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.8154   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    0.0257    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    0.9053    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    1.8166    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    0.5625    3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -2.0490    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224   -2.0055    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.5350   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -3.0433   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -1.3109   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.7775   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    1.6533   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    3.2048   -3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.2999    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    0.3766   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -1.4746   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -2.5835    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.8605    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.0267    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    0.8937   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    2.4584   -1.2398 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 21  3  1  0
 29 24  1  0
 15  6  1  0
 31 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  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      -0.666  -3.465   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.668  -2.695   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.668  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666   1.155   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.335  -1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.668   1.925   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.668   3.465   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.335   3.465   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.335   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.670   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.670  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.337  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.669  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.337  -3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.002  -2.695   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.001  -1.155   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.333  -0.385   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.668  -1.155   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.000  -0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.334  -1.155   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.669  -0.385   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.001   1.925   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.333   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.668   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.000   1.155   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.334   1.925   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.668   3.465   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    9                                                       
CONECT    6    7   14                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    8   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21    4   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   22   27   29                                                  
CONECT   29   28   30   32                                                  
CONECT   30   24   29   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303601
HETATM    1  C1  UNL     1       0.319  -1.484   1.234  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.118  -0.099   1.186  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.312   0.630   0.016  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.778   0.801  -0.860  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.940   0.211  -0.446  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.132   0.251  -1.145  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.077   0.859  -0.283  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.115   0.105   0.879  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.958   0.807   1.919  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.972   0.022   3.069  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.739  -1.257   0.649  1.00  0.00           C  
HETATM   12  O5  UNL     1      -5.954  -1.403   1.296  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.940  -1.372  -0.868  1.00  0.00           C  
HETATM   14  O6  UNL     1      -5.466  -2.611  -1.194  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.572  -1.174  -1.482  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.722  -2.115  -0.886  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.600   1.515  -2.013  1.00  0.00           C  
HETATM   18  C11 UNL     1       0.627   2.085  -2.358  1.00  0.00           C  
HETATM   19  O8  UNL     1       0.694   2.778  -3.537  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.654   1.892  -1.476  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.518   1.176  -0.298  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.602   1.036   0.521  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.921   1.405   0.298  1.00  0.00           C  
HETATM   24  C15 UNL     1       4.836   0.310   0.741  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.925  -0.113   0.010  1.00  0.00           C  
HETATM   26  C17 UNL     1       6.736  -1.143   0.482  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.496  -1.781   1.680  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.406  -1.359   2.411  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.604  -0.339   1.944  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.198   1.821  -1.128  1.00  0.00           C  
HETATM   31  C22 UNL     1       2.963   2.448  -1.732  1.00  0.00           C  
HETATM   32  O10 UNL     1       3.089   3.445  -2.448  1.00  0.00           O  
HETATM   33  H1  UNL     1       1.143  -1.746   1.948  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.587  -1.938   0.271  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.587  -2.011   1.608  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.055   0.815  -2.088  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.080   0.026   1.265  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.004   0.905   1.504  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.582   1.817   2.121  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.053   0.562   3.899  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.027  -2.049   0.961  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.522  -2.006   0.731  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.616  -0.535  -1.141  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.851  -3.043  -1.818  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.601  -1.311  -2.583  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.268  -1.778  -0.094  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.426   1.653  -2.692  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.503   3.205  -3.886  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.143   2.300   0.933  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.134   0.377  -0.935  1.00  0.00           H  
HETATM   51  H19 UNL     1       7.591  -1.475  -0.092  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.130  -2.584   2.043  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.209  -1.860   3.364  1.00  0.00           H  
HETATM   54  H22 UNL     1       3.760  -0.027   2.531  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.340   0.894  -1.719  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.077   2.458  -1.240  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   17
CONECT    5    6
CONECT    6    7   15   36
CONECT    7    8
CONECT    8    9   11   37
CONECT    9   10   38   39
CONECT   10   40
CONECT   11   12   13   41
CONECT   12   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   45
CONECT   16   46
CONECT   17   18   18   47
CONECT   18   19   20
CONECT   19   48
CONECT   20   21   21   31
CONECT   21   22
CONECT   22   23
CONECT   23   24   30   49
CONECT   24   25   25   29
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   28   52
CONECT   28   29   29   53
CONECT   29   54
CONECT   30   31   55   56
CONECT   31   32   32
END

HMDB0303601
     RDKit          3D
Dihydrowogonin 7-glucoside
 56 59  0  0  0  0  0  0  0  0999 V2000
    0.3186   -1.4840    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.0991    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.6302    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.8014   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.2115   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.2508   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    0.8586   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    0.1048    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.8070    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    0.0218    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -1.2570    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -1.4035    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -1.3716   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -2.6107   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1742   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -2.1154   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.5154   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    2.0852   -2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    2.7784   -3.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    1.8924   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.1764   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.0359    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4053    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.3102    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -0.1126    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -1.1433    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962   -1.7815    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -1.3586    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.3389    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    1.8211   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    2.4484   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    3.4446   -2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.7461    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.9383    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.0106    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.8154   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    0.0257    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    0.9053    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    1.8166    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    0.5625    3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -2.0490    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224   -2.0055    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -0.5350   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -3.0433   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -1.3109   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.7775   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    1.6533   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    3.2048   -3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    2.2999    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    0.3766   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -1.4746   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -2.5835    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.8605    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.0267    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    0.8937   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    2.4584   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  1 33  1  0
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 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Molecular Weight

448.42

Monoisotopic Molecular Weight

448.136946988

IUPAC Name

5-hydroxy-8-methoxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-8-methoxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC(CC2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H24O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-6,8,13,15,17-19,22-23,25-28H,7,9H2,1H3

InChI Key

BZGHUZGALXIEBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Anisole
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sour cherry (FooDB: FOOD00146)

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	0.35	ALOGPS
logP	0.71	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	44.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	205.819	32859911
AllCCS	[M+H-H2O]+	203.465	32859911
AllCCS	[M+Na]+	208.598	32859911
AllCCS	[M+NH4]+	207.981	32859911
AllCCS	[M-H]-	202.251	32859911
AllCCS	[M+Na-2H]-	202.88	32859911
AllCCS	[M+HCOO]-	203.725	32859911
DeepCCS	[M+H]+	199.936	30932474
DeepCCS	[M-H]-	197.578	30932474
DeepCCS	[M-2H]-	230.624	30932474
DeepCCS	[M+Na]+	206.029	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 10V, Positive-QTOF	splash10-000j-0291600000-26c1b60b72f91e4de50b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 20V, Positive-QTOF	splash10-00kr-0490000000-9bf17936a760d89da6a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 40V, Positive-QTOF	splash10-0a4i-2920000000-9d1b958bdd365cb1a028	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 10V, Negative-QTOF	splash10-000b-2351900000-a255917a8cbe12ed1ea8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 20V, Negative-QTOF	splash10-00kr-1191200000-17bb6e891c8665b4d81e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 40V, Negative-QTOF	splash10-014r-3290000000-7733aa2f5a9ba13c5b70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 10V, Positive-QTOF	splash10-000j-0090500000-484b9d6a20678757a883	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 20V, Positive-QTOF	splash10-000i-0190000000-087b9faca0969054d386	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 40V, Positive-QTOF	splash10-0019-0890000000-0bbb0f6a9a934b66d564	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 10V, Negative-QTOF	splash10-0002-0030900000-c10af676a5cd24c00402	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 20V, Negative-QTOF	splash10-000j-0190700000-a33b3434e15637431194	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrowogonin 7-glucoside 40V, Negative-QTOF	splash10-001r-0970200000-9b36bd9731596695764b	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

FDB016561

KNApSAcK ID

Not Available

Chemspider ID

23550771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23757169

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 Dihydrowogonin 7-glucoside (HMDB0303601)

MOL for HMDB0303601 (Dihydrowogonin 7-glucoside)

3D MOL for HMDB0303601 (Dihydrowogonin 7-glucoside)

3D SDF for HMDB0303601 (Dihydrowogonin 7-glucoside)

3D-SDF for HMDB0303601 (Dihydrowogonin 7-glucoside)

PDB for HMDB0303601 (Dihydrowogonin 7-glucoside)

3D PDB for HMDB0303601 (Dihydrowogonin 7-glucoside)

SMILES for HMDB0303601 (Dihydrowogonin 7-glucoside)

INCHI for HMDB0303601 (Dihydrowogonin 7-glucoside)

Structure for HMDB0303601 (Dihydrowogonin 7-glucoside)

3D Structure for HMDB0303601 (Dihydrowogonin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra