Mrv0541 02241218442D
33 37 0 0 0 0 999 V2000
-1.4293 -1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 -2.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 21 1 0 0 0 0
1 28 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014822
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/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/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)
> <INCHI_KEY>
MUCRYNWJQNHDJH-UHFFFAOYSA-N
> <FORMULA>
C30H46O3
> <MOLECULAR_WEIGHT>
454.6844
> <EXACT_MASS>
454.344695338
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
54.259989405361466
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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>
6.66
> <JCHEM_LOGP>
7.145333115333335
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.958292730057405
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421942908
> <JCHEM_PKA_STRONGEST_BASIC>
-7.4708850131332944
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
132.87569999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.16e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014822
> <GENERIC_NAME>
Ursonic acid
$$$$