Mrv1652307212018322D
27 31 0 0 1 0 999 V2000
0.1402 -0.5591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0861 0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 0.7794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8608 1.4823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4440 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 0.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7879 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2032 -1.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 -1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 0.5212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6433 -0.3038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6433 1.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 -0.7261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8031 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 -0.3038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3660 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 -0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -1.1253 0.0000 H 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
6 14 1 0 0 0 0
1 12 1 1 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 6 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
23 26 1 1 0 0 0
20 21 1 6 0 0 0
22 23 1 0 0 0 0
17 27 1 1 0 0 0
16 5 1 0 0 0 0
17 1 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005727
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
> <INCHI_KEY>
IXORZMNAPKEEDV-OBDJNFEBSA-N
> <FORMULA>
C19H22O6
> <MOLECULAR_WEIGHT>
346.3744
> <EXACT_MASS>
346.141638436
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
36.346316164986575
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
> <ALOGPS_LOGP>
0.66
> <JCHEM_LOGP>
0.3509132836666674
> <ALOGPS_LOGS>
-2.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.06512209173422
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163467082979854
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049344149234976
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
86.4155
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.95e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005727
> <GENERIC_NAME>
Gibberellins
$$$$