Mrv0541 05061306432D
25 29 0 0 0 0 999 V2000
2.9300 0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 0.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 2.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 2.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5298 1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 -1.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 2.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 3.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 1.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 0.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
10 1 2 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
12 11 1 0 0 0 0
13 6 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
18 2 1 0 0 0 0
18 4 1 0 0 0 0
18 15 1 0 0 0 0
18 17 1 0 0 0 0
19 5 1 0 0 0 0
19 9 1 0 0 0 0
19 13 1 0 0 0 0
19 15 1 0 0 0 0
20 7 1 0 0 0 0
20 8 1 0 0 0 0
20 13 1 0 0 0 0
20 14 1 0 0 0 0
21 12 1 0 0 0 0
22 16 2 0 0 0 0
23 16 1 0 0 0 0
24 17 2 0 0 0 0
25 9 1 0 0 0 0
25 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010793
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCCC3(COC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)
> <INCHI_KEY>
ZCRLGANQNRMURE-UHFFFAOYSA-N
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.4174
> <EXACT_MASS>
346.178023942
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.33236280737978
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid
> <ALOGPS_LOGP>
1.35
> <JCHEM_LOGP>
1.6609417836666671
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.3533501516517
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.338589170891359
> <JCHEM_PKA_STRONGEST_BASIC>
-0.894647101215296
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
88.87749999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010793
> <GENERIC_NAME>
Gibberellin A113
$$$$