Mrv1652305221920012D          

 33 37  0  0  0  0            999 V2000
    1.7322   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2218    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  2  0  0  0  0
 18  2  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001532

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)

> <INCHI_KEY>
QGJZLNKBHJESQX-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20799773958314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.639739080000002

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748313577998887

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351229684482065

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
132.6255

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001532

> <GENERIC_NAME>
Betulinic acid

$$$$