Mrv0541 05061310282D          

 47 50  0  0  0  0            999 V2000
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    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   14.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   13.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   15.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   14.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   15.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   14.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   16.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   13.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   16.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   13.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   15.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   14.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   15.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   15.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   17.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2040    6.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   12.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   15.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
FDB017807

> <DATABASE_NAME>
foodb

> <SMILES>
CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+

> <INCHI_KEY>
UGIAZMRSYPJDAZ-AATRIKPKSA-N

> <FORMULA>
C30H48O17

> <MOLECULAR_WEIGHT>
680.6919

> <EXACT_MASS>
680.28915011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
68.54920563910797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-3.2631729600000003

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201354946715135

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756361631866778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775726781342

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
156.20460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017807

> <GENERIC_NAME>
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]

$$$$