Mrv1652307232019152D
27 31 0 0 1 0 999 V2000
0.1402 -0.5225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0859 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 0.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8605 1.5185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4436 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9954 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 0.1410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7874 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -1.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 -1.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 -1.0887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 -0.6856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3584 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 0.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6461 -0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6523 1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1052 0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 -0.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 2 1 6 0 0 0
6 2 1 6 0 0 0
8 10 2 0 0 0 0
1 9 1 0 0 0 0
5 11 1 1 0 0 0
1 12 1 1 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
15 16 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 0 0 0 0
19 22 1 0 0 0 0
21 23 1 6 0 0 0
19 24 1 6 0 0 0
25 24 1 0 0 0 0
23 25 1 0 0 0 0
26 24 2 0 0 0 0
21 5 1 0 0 0 0
22 18 1 1 0 0 0
22 1 1 0 0 0 0
20 15 1 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
7 27 1 1 0 0 0
M END
> <DATABASE_ID>
FDB015854
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18-,19-,20-/m1/s1
> <INCHI_KEY>
MJFVMFNFTCKAEV-UJDYUOFOSA-N
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.4174
> <EXACT_MASS>
346.178023942
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
36.20553186684777
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,5R,7R,8R,9S,10S,11R)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
> <ALOGPS_LOGP>
2.14
> <JCHEM_LOGP>
1.8948029736666672
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.14106402682394
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.337267372520261
> <JCHEM_PKA_STRONGEST_BASIC>
-3.186464290693702
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
88.64649999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,7R,8R,9S,10S,11R)-7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015854
> <GENERIC_NAME>
Gibberellin A64
$$$$