Maslinic acid
  Mrv2104 06072104192D          
  Marvin  11291211422D          
 37 41  0  0  0  0            999 V2000
   -2.6135  -18.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255  -17.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378  -18.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697  -12.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901  -13.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019  -12.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330  -16.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7330  -17.3872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0218  -16.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065  -16.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3054  -17.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5911  -17.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732  -17.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932  -16.1397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8786  -16.5595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8707  -14.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924  -15.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562  -15.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667  -16.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5375  -16.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569  -16.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586  -14.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2642  -15.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763  -14.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931  -14.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692  -14.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519  -16.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501  -17.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726  -15.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726  -16.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903  -15.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981  -16.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864  -15.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748  -16.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743  -15.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097  -18.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139  -15.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  2 11  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  0  0  0  0
 12 13  1  0  0  0  0
  7 27  1  6  0  0  0
 13 15  1  0  0  0  0
  8 28  1  1  0  0  0
 14 15  1  0  0  0  0
 23 29  1  1  0  0  0
  6  5  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  7  9  1  0  0  0  0
 14 32  1  6  0  0  0
  8  2  1  0  0  0  0
 15 33  1  1  0  0  0
 14 17  1  0  0  0  0
 19 34  1  6  0  0  0
 15 19  1  0  0  0  0
 22 35  1  1  0  0  0
 18 16  2  0  0  0  0
 11 36  1  6  0  0  0
 16 17  1  0  0  0  0
 10 37  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000175

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/s2

> <INCHI_KEY>
MDZKJHQSJHYOHJ-RRJQVOCQNA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.994481305045022

> <JCHEM_AVERAGE_POLARIZABILITY>
55.85611327924355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,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>
6.06

> <JCHEM_LOGP>
5.519929826333335

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693564137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192011683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164618201197

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
134.98600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maslinic acid

> <JCHEM_VEBER_RULE>
0

$$$$