Fucofuroeckol B
  Mrv2104 06072104312D          

 35 40  0  0  0  0            999 V2000
    1.9224    2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    0.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    2.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752   -0.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -0.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324   -0.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   -2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0847   -0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5134   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  2  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001677

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C(OC3=CC4=C(OC5=C(O4)C(O)=CC(O)=C5OC4=CC(O)=CC(O)=C4)C(O)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H

> <INCHI_KEY>
RGNBIKVVGUORSW-UHFFFAOYSA-N

> <FORMULA>
C24H14O11

> <MOLECULAR_WEIGHT>
478.365

> <EXACT_MASS>
478.053611271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.752027167104099

> <JCHEM_AVERAGE_POLARIZABILITY>
45.58240591002672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
19-(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-2,5,7,16,18-pentol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.5539055783333335

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.975802808742266

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8545097742129455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8269362708293007

> <JCHEM_POLAR_SURFACE_AREA>
182.44

> <JCHEM_REFRACTIVITY>
117.75750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-2,5,7,16,18-pentol

> <JCHEM_VEBER_RULE>
0

$$$$