Mrv1652309272007382D          

 41 45  0  0  0  0            999 V2000
10001.092810000.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.241410002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510000.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6692 9998.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6692 9997.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5270 9997.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9996.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510003.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.383610002.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.383610001.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6651 9999.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.380710000.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0981 9998.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.3836 9998.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.3836 9997.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0981 9997.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8126 9997.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8126 9998.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.812510002.6910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.098010002.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.098010001.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.812510001.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.527010001.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.527010002.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.950910001.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236510001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910001.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.521910000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2364 9999.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.950910000.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.668510002.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.954010002.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.954010001.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.668410001.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.094110002.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.379610002.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.379610001.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.094110001.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.808610001.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.808610002.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 33  2  1  0  0  0  0
 31 12  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
  1 39  2  0  0  0  0
 37 32  2  0  0  0  0
 35 38  2  0  0  0  0
 40 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18  7  1  1  0  0  0
 17  8  1  6  0  0  0
 16  6  1  1  0  0  0
 15  5  1  1  0  0  0
 14  4  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  6  0  0  0
 22 11  1  1  0  0  0
 23  3  1  6  0  0  0
 25  2  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB093569

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
ZSCRYAYQFLBRDF-ZUTPBCDKSA-N

> <FORMULA>
C28H32O13

> <MOLECULAR_WEIGHT>
576.551

> <EXACT_MASS>
576.18429109

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.4301217519487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.11566200499999914

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439595923281953

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.912077613782069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
137.1983

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093569

> <GENERIC_NAME>
Derriscannoside A

$$$$