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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:50:44 UTC

Update Date

2021-09-24 04:50:44 UTC

HMDB ID

HMDB0303815

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rhoifolin 4-glucoside

Description

Rhoifolin 4-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. Rhoifolin 4-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Rhoifolin 4-glucoside can be found in grapefruit/pummelo hybrid, which makes rhoifolin 4-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221542D          

 52 57  0  0  0  0            999 V2000
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0024   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 16  1  0  0  0  0
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  5 10  2  0  0  0  0
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 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0303815
     RDKit          3D
Rhoifolin 4-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   -6.4429    2.7843   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7774    2.1390   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2440   -0.6714    0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.4618    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.9893   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9503   -0.3659   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4099    0.7466   -3.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4891    1.7938   -5.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5596   -0.0021   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241221542D          

 52 57  0  0  0  0            999 V2000
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.2062    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
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303815

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3

> <INCHI_KEY>
PTKZEWKSNFRXLZ-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.71935161870618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-2.5533727319999993

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.870698321030083

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.51401738082408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
168.0723

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303815
     RDKit          3D
Rhoifolin 4-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   -6.4429    2.7843   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7774    2.1390   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5535    0.7639   -0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967    0.4959    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -0.6714    0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.4618    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.9893   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.9294   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -0.3659   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    0.1913   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.7466   -3.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    1.3027   -4.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    0.7591   -3.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    1.2959   -3.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    1.7938   -5.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2563   -3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.7013   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    0.6318   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    0.0790   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -0.0021   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    0.4773   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    0.4446   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4629   -0.0357    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    1.0362    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0247    0.7084    2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899    1.6529    3.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461    1.5617    3.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114   -0.7027    2.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1405   -0.8851    3.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169   -1.6934    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627   -1.9271    1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4662   -1.1255    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685   -0.6649   -0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.0356   -2.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    1.1079   -2.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    0.2103   -1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    0.2103   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.3410   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -2.2789   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -3.1731    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -4.4170    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -3.9869    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -2.7124    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1336   -2.9469    1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -1.2697    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -0.8695    3.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1109    0.4620    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6900    0.3969    2.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9837    1.6759    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2263    1.3275    0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2914    2.7220    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2320    3.6983    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801    3.3803   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007    3.4360   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324    2.0431   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4653    2.3969   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274    1.3388    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    0.6046    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -0.3981   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.1961   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    1.3047   -4.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    1.6688   -4.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -0.3063   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -0.4410    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881   -0.4147    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    0.9103    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7160    1.4910    4.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    2.6903    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025    2.2661    3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381   -0.9185    3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9884   -0.7116    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247   -2.6299    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -1.9129    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -1.9574   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0802    0.1889   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.4180   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    1.5553   -3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.7733   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -3.5071    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -5.1724    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -4.8464   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872   -3.9444   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -3.3428    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -3.7116    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -1.2302    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -1.5575    3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7516   -0.4479    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9711   -0.4509    3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1743    2.1367    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1294    0.6670    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663    3.1912    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7864    4.5719   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 17 36  1  0
 36 37  1  0
 37 38  2  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  6  1  0
 38  9  1  0
 37 13  1  0
 35 18  1  0
 32 23  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
 10 60  1  0
 12 61  1  0
 16 62  1  0
 19 63  1  0
 20 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 38 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  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  O   UNK     0       0.000   5.005   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.332   2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.334  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.334   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.002   1.155   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.335   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.002   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.002   2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.335   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   3.465   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   5.005   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.336   0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668   1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.003   0.385   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.003  -1.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.338  -1.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.338  -3.465   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.003  -4.235   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668   2.695   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.003   3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.003   5.005   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.335   5.775   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.670  -5.775   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.670  -4.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.005  -3.465   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.337  -4.235   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.337  -1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.005  -1.925   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.670  -1.155   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -1.925   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.003  -1.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.003   0.385   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668   1.155   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.335  -1.925   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.670  -1.155   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.002  -1.925   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337  -1.155   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.002   1.155   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.670   0.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.335   1.155   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.335   2.695   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.670   3.465   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.335   2.695   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.338   1.155   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.670   0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   17                                                       
CONECT   16    2   12   17                                                  
CONECT   17   15   16   18                                                  
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   24   30   32                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   32   34   36                                                  
CONECT   36   23   35                                                       
CONECT   37    8   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   42   45   47                                                  
CONECT   47   39   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   27   49   51                                                  
CONECT   51   21   50   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0303815
HETATM    1  C1  UNL     1      -6.443   2.784  -1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.777   2.139  -0.781  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.554   0.764  -0.664  1.00  0.00           O  
HETATM    4  C3  UNL     1      -6.997   0.496   0.590  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.244  -0.671   0.529  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.887  -0.462   0.739  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.171  -0.989  -0.496  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.804  -0.929  -0.400  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.950  -0.366  -1.327  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.329   0.191  -2.528  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.410   0.747  -3.421  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.816   1.303  -4.627  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.069   0.759  -3.132  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.871   1.296  -3.981  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.489   1.794  -5.067  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.192   1.256  -3.589  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.571   0.701  -2.391  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.954   0.632  -1.918  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.257   0.079  -0.690  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.560  -0.002  -0.197  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.614   0.477  -0.935  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.933   0.445  -0.535  1.00  0.00           O  
HETATM   23  C17 UNL     1       8.463  -0.036   0.648  1.00  0.00           C  
HETATM   24  O7  UNL     1       9.069   1.036   1.298  1.00  0.00           O  
HETATM   25  C18 UNL     1      10.025   0.708   2.213  1.00  0.00           C  
HETATM   26  C19 UNL     1       9.890   1.653   3.392  1.00  0.00           C  
HETATM   27  O8  UNL     1       8.646   1.562   3.991  1.00  0.00           O  
HETATM   28  C20 UNL     1      10.011  -0.703   2.686  1.00  0.00           C  
HETATM   29  O9  UNL     1      11.140  -0.885   3.498  1.00  0.00           O  
HETATM   30  C21 UNL     1      10.117  -1.693   1.557  1.00  0.00           C  
HETATM   31  O10 UNL     1      11.463  -1.927   1.281  1.00  0.00           O  
HETATM   32  C22 UNL     1       9.466  -1.126   0.321  1.00  0.00           C  
HETATM   33  O11 UNL     1      10.368  -0.665  -0.604  1.00  0.00           O  
HETATM   34  C23 UNL     1       6.320   1.036  -2.172  1.00  0.00           C  
HETATM   35  C24 UNL     1       5.017   1.108  -2.647  1.00  0.00           C  
HETATM   36  O12 UNL     1       1.632   0.210  -1.633  1.00  0.00           O  
HETATM   37  C25 UNL     1       0.336   0.210  -1.941  1.00  0.00           C  
HETATM   38  C26 UNL     1      -0.575  -0.341  -1.055  1.00  0.00           C  
HETATM   39  O13 UNL     1      -4.669  -2.279  -0.714  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.391  -3.173   0.284  1.00  0.00           C  
HETATM   41  C28 UNL     1      -5.243  -4.417   0.002  1.00  0.00           C  
HETATM   42  O14 UNL     1      -6.579  -3.987   0.021  1.00  0.00           O  
HETATM   43  C29 UNL     1      -4.796  -2.712   1.666  1.00  0.00           C  
HETATM   44  O15 UNL     1      -6.134  -2.947   1.868  1.00  0.00           O  
HETATM   45  C30 UNL     1      -4.401  -1.270   1.905  1.00  0.00           C  
HETATM   46  O16 UNL     1      -4.899  -0.870   3.123  1.00  0.00           O  
HETATM   47  C31 UNL     1      -8.111   0.462   1.588  1.00  0.00           C  
HETATM   48  O17 UNL     1      -7.690   0.397   2.913  1.00  0.00           O  
HETATM   49  C32 UNL     1      -8.984   1.676   1.361  1.00  0.00           C  
HETATM   50  O18 UNL     1     -10.226   1.328   0.838  1.00  0.00           O  
HETATM   51  C33 UNL     1      -8.291   2.722   0.516  1.00  0.00           C  
HETATM   52  O19 UNL     1      -9.232   3.698   0.201  1.00  0.00           O  
HETATM   53  H1  UNL     1      -6.480   3.380  -2.024  1.00  0.00           H  
HETATM   54  H2  UNL     1      -6.101   3.436  -0.238  1.00  0.00           H  
HETATM   55  H3  UNL     1      -5.632   2.043  -1.235  1.00  0.00           H  
HETATM   56  H4  UNL     1      -8.465   2.397  -1.606  1.00  0.00           H  
HETATM   57  H5  UNL     1      -6.327   1.339   0.815  1.00  0.00           H  
HETATM   58  H6  UNL     1      -4.647   0.605   0.920  1.00  0.00           H  
HETATM   59  H7  UNL     1      -4.539  -0.398  -1.355  1.00  0.00           H  
HETATM   60  H8  UNL     1      -3.376   0.196  -2.790  1.00  0.00           H  
HETATM   61  H9  UNL     1      -2.799   1.305  -4.863  1.00  0.00           H  
HETATM   62  H10 UNL     1       2.927   1.669  -4.240  1.00  0.00           H  
HETATM   63  H11 UNL     1       3.466  -0.306  -0.085  1.00  0.00           H  
HETATM   64  H12 UNL     1       5.767  -0.441   0.767  1.00  0.00           H  
HETATM   65  H13 UNL     1       7.688  -0.415   1.334  1.00  0.00           H  
HETATM   66  H14 UNL     1      11.024   0.910   1.751  1.00  0.00           H  
HETATM   67  H15 UNL     1      10.716   1.491   4.097  1.00  0.00           H  
HETATM   68  H16 UNL     1       9.933   2.690   2.946  1.00  0.00           H  
HETATM   69  H17 UNL     1       8.003   2.266   3.664  1.00  0.00           H  
HETATM   70  H18 UNL     1       9.138  -0.919   3.356  1.00  0.00           H  
HETATM   71  H19 UNL     1      11.988  -0.712   3.021  1.00  0.00           H  
HETATM   72  H20 UNL     1       9.625  -2.630   1.909  1.00  0.00           H  
HETATM   73  H21 UNL     1      11.655  -1.913   0.321  1.00  0.00           H  
HETATM   74  H22 UNL     1       8.872  -1.957  -0.145  1.00  0.00           H  
HETATM   75  H23 UNL     1      10.080   0.189  -0.968  1.00  0.00           H  
HETATM   76  H24 UNL     1       7.136   1.418  -2.766  1.00  0.00           H  
HETATM   77  H25 UNL     1       4.816   1.555  -3.630  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.253  -0.773  -0.118  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.333  -3.507   0.244  1.00  0.00           H  
HETATM   80  H28 UNL     1      -5.089  -5.172   0.791  1.00  0.00           H  
HETATM   81  H29 UNL     1      -5.000  -4.846  -0.983  1.00  0.00           H  
HETATM   82  H30 UNL     1      -6.987  -3.944  -0.864  1.00  0.00           H  
HETATM   83  H31 UNL     1      -4.226  -3.343   2.399  1.00  0.00           H  
HETATM   84  H32 UNL     1      -6.318  -3.712   2.453  1.00  0.00           H  
HETATM   85  H33 UNL     1      -3.285  -1.230   1.962  1.00  0.00           H  
HETATM   86  H34 UNL     1      -5.431  -1.557   3.577  1.00  0.00           H  
HETATM   87  H35 UNL     1      -8.752  -0.448   1.393  1.00  0.00           H  
HETATM   88  H36 UNL     1      -7.971  -0.451   3.347  1.00  0.00           H  
HETATM   89  H37 UNL     1      -9.174   2.137   2.352  1.00  0.00           H  
HETATM   90  H38 UNL     1     -10.129   0.667   0.107  1.00  0.00           H  
HETATM   91  H39 UNL     1      -7.466   3.191   1.063  1.00  0.00           H  
HETATM   92  H40 UNL     1      -8.786   4.572  -0.028  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   45   58
CONECT    7    8   39   59
CONECT    8    9
CONECT    9   10   10   38
CONECT   10   11   60
CONECT   11   12   13   13
CONECT   12   61
CONECT   13   14   37
CONECT   14   15   15   16
CONECT   16   17   17   62
CONECT   17   18   36
CONECT   18   19   19   35
CONECT   19   20   63
CONECT   20   21   21   64
CONECT   21   22   34
CONECT   22   23
CONECT   23   24   32   65
CONECT   24   25
CONECT   25   26   28   66
CONECT   26   27   67   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   74
CONECT   33   75
CONECT   34   35   35   76
CONECT   35   77
CONECT   36   37
CONECT   37   38   38
CONECT   38   78
CONECT   39   40
CONECT   40   41   43   79
CONECT   41   42   80   81
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   85
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0303815
     RDKit          3D
Rhoifolin 4-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   -6.4429    2.7843   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7774    2.1390   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5535    0.7639   -0.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967    0.4959    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -0.6714    0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.4618    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.9893   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.9294   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -0.3659   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    0.1913   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3333   -3.5071    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890   -5.1724    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3

InChI Key

PTKZEWKSNFRXLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Pentose monosaccharide
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Pyran
Tetrahydrofuran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Grapefruit/Pummelo hybrid (FooDB: FOOD00255)

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	-0.57	ALOGPS
logP	-2.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.07 m³·mol⁻¹	ChemAxon
Polarizability	71.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	251.319	32859911
AllCCS	[M+H-H2O]+	250.997	32859911
AllCCS	[M+Na]+	251.637	32859911
AllCCS	[M+NH4]+	251.572	32859911
AllCCS	[M-H]-	246.54	32859911
AllCCS	[M+Na-2H]-	250.34	32859911
AllCCS	[M+HCOO]-	254.61	32859911
DeepCCS	[M+H]+	248.745	30932474
DeepCCS	[M-H]-	246.86	30932474
DeepCCS	[M-2H]-	280.193	30932474
DeepCCS	[M+Na]+	254.485	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 - Rhoifolin 4-glucoside 10V, Positive-QTOF	splash10-00w9-0200980400-025df543bd98db9c9086	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 20V, Positive-QTOF	splash10-00lr-0220930000-10de1138086ecbeb75df	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 40V, Positive-QTOF	splash10-001i-1410910000-6c9d4f196562f800f958	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 10V, Negative-QTOF	splash10-01z0-3501890700-00c33512e715cdfbdf57	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 20V, Negative-QTOF	splash10-03e9-2700960200-336ff9e0398c3eebdb6a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 40V, Negative-QTOF	splash10-03e9-7821900000-496909b34413a0b1c5c9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 10V, Positive-QTOF	splash10-001l-0000900400-ca33f819c34fb6c325d3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 20V, Positive-QTOF	splash10-001k-0000990100-0efc197e40973d40ca50	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 40V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 10V, Negative-QTOF	splash10-000i-0000010900-2dffc81f822bbaad5181	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 20V, Negative-QTOF	splash10-001c-0000570900-8771c525009ffbc79cce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhoifolin 4-glucoside 40V, Negative-QTOF	splash10-001i-0000900100-fa1bfddbf6d9aad67375	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

FDB021744

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

74977521

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 Rhoifolin 4-glucoside (HMDB0303815)

MOL for HMDB0303815 (Rhoifolin 4-glucoside)

3D MOL for HMDB0303815 (Rhoifolin 4-glucoside)

3D SDF for HMDB0303815 (Rhoifolin 4-glucoside)

3D-SDF for HMDB0303815 (Rhoifolin 4-glucoside)

PDB for HMDB0303815 (Rhoifolin 4-glucoside)

3D PDB for HMDB0303815 (Rhoifolin 4-glucoside)

SMILES for HMDB0303815 (Rhoifolin 4-glucoside)

INCHI for HMDB0303815 (Rhoifolin 4-glucoside)

Structure for HMDB0303815 (Rhoifolin 4-glucoside)

3D Structure for HMDB0303815 (Rhoifolin 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra