Mrv1533004161514182D          

 31 34  0  0  0  0            999 V2000
    8.2924   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    3.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    3.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4675   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030100

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(CC(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3

> <INCHI_KEY>
YCZQDKIUGZGCAN-UHFFFAOYSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.717

> <EXACT_MASS>
430.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.382144987631534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
6.535711995000002

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.884230772017858

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5890273248134948

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.35859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030100

> <GENERIC_NAME>
(22α)-hydroxy-sitosterol

$$$$