Mrv0541 05061308472D          

 31 35  0  0  0  0            999 V2000
    4.4759    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2931   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3338   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1917   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  2  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014714

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3

> <INCHI_KEY>
XWMMEBCFHUKHEX-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.044673244641224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
7.448046480999999

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.90829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014714

> <GENERIC_NAME>
Taraxasterol

$$$$