Mrv0541 02231220292D          

 41 46  0  0  1  0            999 V2000
   11.8645  -12.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4520  -11.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8645  -10.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6895  -10.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1020  -11.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6895  -12.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1020  -12.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9270  -12.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3395  -12.0658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9270  -11.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3395  -13.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645  -12.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758  -12.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4520   -9.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5770  -11.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5770  -12.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4020  -12.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8145  -12.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4020  -11.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7034  -13.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4918  -13.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1734  -13.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2351  -12.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6303  -11.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645  -10.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8145  -10.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8735  -11.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0030  -12.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6147  -14.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3827  -14.9086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5057  -15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8606  -16.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0927  -15.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9697  -15.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9836  -17.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3386  -17.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5707  -17.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4476  -16.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7516  -17.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9256  -17.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0277  -14.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  6  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  2  0  0  0  0
 28 23  1  0  0  0  0
 29 21  1  6  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 38 33  1  0  0  0  0
 39 35  1  0  0  0  0
 40 37  1  0  0  0  0
 30 41  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0005788

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC3=C(C(O)=C1O)C(=O)C(O)=CC(=C3)[C@H]1OC3=C(C[C@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O12/c30-12-4-17(32)14-8-20(35)28(40-22(14)6-12)11-1-10-2-16(25(37)27(39)24(10)26(38)19(34)3-11)29-21(36)9-15-18(33)5-13(31)7-23(15)41-29/h1-7,20-21,28-33,35-37,39H,8-9H2,(H,34,38)/t20-,21-,28-,29-/m1/s1

> <INCHI_KEY>
MKTFRRIBCBTOKJ-CRFHJIRQSA-N

> <FORMULA>
C29H24O12

> <MOLECULAR_WEIGHT>
564.4937

> <EXACT_MASS>
564.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
55.145923156806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6-trihydroxy-2,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.8282637426666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.030230011049545

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8954659526945603

> <JCHEM_PKA_STRONGEST_BASIC>
7.795905946105743

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
144.26739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6-trihydroxy-2,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005788

> <GENERIC_NAME>
Theaflavin

> <SYNONYMS>
Theaflavin; Theaflavine

$$$$