Mrv1652305221920332D          

 28 30  0  0  1  0            999 V2000
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -2.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 13 20  1  6  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  5  1  0  0  0  0
 25 19  1  0  0  0  0
 13 26  1  1  0  0  0
 15 27  1  1  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017241

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(CCC(C)(C)[C@]2([H])CCC3=CC(C(C)C)=C(O)C(OC)=C3C12[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)19(25-5)18(14)22)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24)/t13-,15-,17?/m1/s1

> <INCHI_KEY>
NNMDIMWITXQKTK-KQSHLBLPSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40926324759053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,10aR)-6-hydroxy-5-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4-carboxylic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.0185329350000005

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.742168370121517

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.456369157002862

> <JCHEM_PKA_STRONGEST_BASIC>
-4.815743336146135

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
97.93569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,10aR)-6-hydroxy-7-isopropyl-5-methoxy-1,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017241

> <GENERIC_NAME>
12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid

$$$$