Mrv0541 02241218002D
25 29 0 0 0 0 999 V2000
-2.3430 0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -0.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 -1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 -0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -2.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -1.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -0.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6517 -0.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 -0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 1.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1833 2.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 24 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
M END
> <DATABASE_ID>
FDB017647
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CC=CC3(OC1=O)C1CC(O)C4(O)CC1(CC4=C)C(C23)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h3,5,10-13,20,24H,1,4,6-8H2,2H3,(H,21,22)
> <INCHI_KEY>
KGTGZKSZLCTQNX-UHFFFAOYSA-N
> <FORMULA>
C19H22O6
> <MOLECULAR_WEIGHT>
346.3744
> <EXACT_MASS>
346.141638436
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
34.87725582248845
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid
> <ALOGPS_LOGP>
0.36
> <JCHEM_LOGP>
0.3509132836666674
> <ALOGPS_LOGS>
-2.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.201355681834446
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163485414045144
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2705983094760986
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
86.4155
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017647
> <GENERIC_NAME>
Gibberellin GA126
$$$$