Mrv0541 02241220032D          

 33 36  0  0  0  0            999 V2000
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   -1.5760   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7105   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6436    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -0.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -0.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020209

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-

> <INCHI_KEY>
KGELVXQPIUKGCO-JMIUGGIZSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16636617769733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
6.898365120000001

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825962863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.812293434647822

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806974685884641

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.2619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020209

> <GENERIC_NAME>
Ganoderic acid Z

$$$$