Mrv0541 02241209592D          

 33 36  0  0  0  0            999 V2000
    2.5634    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    1.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -2.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040976

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

> <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/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+

> <INCHI_KEY>
UILQHUKSFUOOLH-KEBDBYFISA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77353394377532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
6.942022944666666

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.554178983383924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.81229343506007

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068031566409161

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.52849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0040976

> <GENERIC_NAME>
3-Epimasticadienolic acid

> <SYNONYMS>
3-Epimasticadienolic acid

$$$$