Mrv1652309272007322D          

 34 38  0  0  1  0            999 V2000
   10.3682   -9.4555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3682   -8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807   -9.8405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2781   -9.8405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9655   -9.4555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0833   -8.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7708   -8.6304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6807  -10.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   -8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833   -9.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -9.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655  -11.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708   -9.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4860   -8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -9.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4860   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708   -7.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708   -7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3000   -6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2387   -6.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6807   -8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761  -11.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490  -10.6657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2770  -10.6657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0467  -11.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890  -11.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628  -11.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0761   -9.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -9.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -9.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724  -10.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347  -11.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
 11  4  1  0  0  0  0
  9  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12  8  1  0  0  0  0
 14 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 13  1  0  0  0  0
 17 19  1  0  0  0  0
 22  2  2  0  0  0  0
  9 22  1  0  0  0  0
 25 23  1  6  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25  4  1  0  0  0  0
 12 25  1  0  0  0  0
 16 24  1  0  0  0  0
  6 29  1  1  0  0  0
  1 30  1  6  0  0  0
  4 31  1  1  0  0  0
  3 32  1  1  0  0  0
  5 33  1  6  0  0  0
 24 34  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB004092

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
JFSHUTJDVKUMTJ-QHPUVITPSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86041314736705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
7.53

> <JCHEM_LOGP>
7.403140834333334

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.90730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyrin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004092

> <GENERIC_NAME>
beta-Amyrin

$$$$