Mrv1652307301920072D          

 35 39  0  0  1  0            999 V2000
   -4.3974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 17  1  1  6  0  0  0
 17 10  1  0  0  0  0
 18  8  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21  9  1  1  0  0  0
 22 18  1  6  0  0  0
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 20 25  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 20  1  0  0  0  0
 21 26  1  0  0  0  0
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 29  7  1  1  0  0  0
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 30 15  1  0  0  0  0
 22 30  1  0  0  0  0
 30 24  1  1  0  0  0
 19 31  1  6  0  0  0
 23 32  1  1  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 29 35  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB015577

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20?,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
OXVUXGFZHDKYLS-YJVKQVTESA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.53834678547844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-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

> <JCHEM_LOGP>
4.269648307666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.570942438093166

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643417376538086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.66459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015577

> <GENERIC_NAME>
Tormentic acid

$$$$