Mrv1652305221920262D          

 39 43  0  0  1  0            999 V2000
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 H   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  1  6  0  0  0
 18 10  1  0  0  0  0
 19  2  1  1  0  0  0
 19 18  1  0  0  0  0
 20  8  2  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  1  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  6  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  1  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  1  0  0  0
 23 31  1  1  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
 18 34  1  1  0  0  0
 19 35  1  6  0  0  0
 36 21  1  0  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 24 39  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB014373

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)C5([H])CC[C@@]34C)[C@]2([H])[C@@]1([H])C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,23+,24+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
WCGUUGGRBIKTOS-JJWDWEPMSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74545694014788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.581805409666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744126566233528

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351230225624989

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.69799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014373

> <GENERIC_NAME>
Ursolic acid

$$$$