Mrv1652309272007302D          

 36 40  0  0  0  0            999 V2000
 9983.2622 9983.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.9732 9982.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1124 9983.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8254 9983.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1124 9982.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9290 9986.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8677 9986.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.6863 9983.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8392 9983.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7027 9981.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5509 9982.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8373 9982.6934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.5518 9981.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2663 9981.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1278 9983.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4133 9982.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2629 9984.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5485 9983.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5485 9983.1125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9983.2629 9982.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9983.9725 9983.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.9725 9983.1134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9984.6870 9982.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.4014 9983.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.3987 9985.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.6843 9985.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.6843 9984.3573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9985.3987 9983.9449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9986.1132 9984.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1132 9985.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8380 9981.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4134 9981.8681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9981.8389 9981.8681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9980.6107 9980.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.6512 9980.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1260 9981.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 12  1  0  0  0  0
 12  9  1  1  0  0  0
 19 12  1  0  0  0  0
 19 11  1  6  0  0  0
 14 20  1  0  0  0  0
 20  1  1  1  0  0  0
 20 22  1  0  0  0  0
 22  2  1  6  0  0  0
 17 21  2  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 27 21  1  0  0  0  0
 27  8  1  1  0  0  0
 24 28  1  0  0  0  0
 28  3  1  1  0  0  0
 33 31  1  6  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 13  1  0  0  0  0
 16 32  1  0  0  0  0
 32 10  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB013034

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
MIJYXULNPSFWEK-GTOFXWBISA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.867786088496075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-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>
7.09

> <JCHEM_LOGP>
6.594833433333333

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744260336518661

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835123022210091

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.62449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleanolic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013034

> <GENERIC_NAME>
Oleanolic acid

$$$$