Mrv2104 06072104292D          

 26 28  0  0  0  0            999 V2000
10001.1293 9998.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.557510000.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.706410001.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.985710000.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8698 9998.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.442010000.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.155910001.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.014210000.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5629 9999.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.011010000.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3436 9999.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5985 9998.9205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.4235 9998.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.6784 9999.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.441910000.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7275 9999.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7275 9998.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4419 9998.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1564 9998.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1564 9999.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2727 9999.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.558310000.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8437 9999.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8437 9998.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5582 9998.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2727 9998.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 13  1  1  6  0  0  0
 12  5  1  1  0  0  0
 11  9  2  0  0  0  0
 15 16  2  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
 20 15  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  1 24  1  0  0  0  0
 22  2  1  0  0  0  0
 21  4  1  0  0  0  0
  5 19  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001388

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/s2

> <INCHI_KEY>
MATGKVZWFZHCLI-PVRQQBJHNA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033924201943305466

> <JCHEM_AVERAGE_POLARIZABILITY>
37.126811984404824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2917825110000005

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.246760875760991

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.644700805894656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5896887507776425

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
95.63440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
matairesinol

> <JCHEM_VEBER_RULE>
0

$$$$