Mrv1533007131513472D
27 29 0 0 1 0 999 V2000
3.6754 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 2.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9864 1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 -0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 1.4145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0217 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 0.3203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3602 1.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6996 1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8746 1.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6248 2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 2.4581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7897 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 2.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 3.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 -0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 2.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 0.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 0.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 2.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 1.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
8 1 1 0 0 0 0
8 7 1 0 0 0 0
9 2 1 6 0 0 0
10 3 1 0 0 0 0
11 5 1 0 0 0 0
11 8 2 0 0 0 0
12 7 1 0 0 0 0
13 9 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
15 13 1 0 0 0 0
15 14 1 0 0 0 0
16 9 1 0 0 0 0
17 4 1 1 0 0 0
17 6 1 0 0 0 0
17 14 1 0 0 0 0
18 10 2 0 0 0 0
19 16 2 0 0 0 0
17 20 1 6 0 0 0
21 10 1 0 0 0 0
12 21 1 1 0 0 0
22 15 1 0 0 0 0
22 16 1 0 0 0 0
9 23 1 1 0 0 0
12 24 1 1 0 0 0
13 25 1 6 0 0 0
14 26 1 6 0 0 0
15 27 1 1 0 0 0
M END
> <DATABASE_ID>
FDB006586
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(C)C(=O)O[C@]2([H])[C@]3([H])C(C=C[C@@]3(C)O)=C(C)C[C@]([H])(OC(C)=O)[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1
> <INCHI_KEY>
SYTRJRUSWMMZLV-VQGWEXQJSA-N
> <FORMULA>
C17H22O5
> <MOLECULAR_WEIGHT>
306.358
> <EXACT_MASS>
306.146723808
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
32.31262489902722
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,3aR,4S,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
0.7180000146666667
> <ALOGPS_LOGS>
-2.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.235042785360864
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1333922856831586
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
80.54149999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
matricin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006586
> <GENERIC_NAME>
Proazulene
$$$$