Mrv0541 05061312212D
25 26 0 0 0 0 999 V2000
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 6.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 6.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 2 0 0 0 0
9 5 1 0 0 0 0
11 1 1 0 0 0 0
11 6 1 0 0 0 0
12 2 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
13 11 2 0 0 0 0
14 10 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 9 1 0 0 0 0
19 13 1 0 0 0 0
20 10 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 12 1 0 0 0 0
24 18 1 0 0 0 0
25 14 1 0 0 0 0
25 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020917
> <DATABASE_NAME>
foodb
> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+
> <INCHI_KEY>
JGUNLOSHGIQYCT-BQYQJAHWSA-N
> <FORMULA>
C19H32O6
> <MOLECULAR_WEIGHT>
356.4538
> <EXACT_MASS>
356.219888756
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
39.67949726585596
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
1.35
> <JCHEM_LOGP>
1.2714629886666664
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.199918873584245
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210123184835483
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083681951535
> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001
> <JCHEM_REFRACTIVITY>
95.23569999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.65e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020917
> <GENERIC_NAME>
5,7-Megastigmadien-9-ol glucoside
$$$$