Mrv0541 05061306452D
26 27 0 0 0 0 999 V2000
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 7.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 7.2320 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
1.4289 6.6000 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 6.1875 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
0.7145 5.3625 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
-0.7145 5.3625 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
5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.6000 0.0000 C 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
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 3 0 0 0 0
10 1 1 0 0 0 0
10 7 1 0 0 0 0
11 2 1 0 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
13 6 1 0 0 0 0
13 10 2 0 0 0 0
14 9 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 8 1 0 0 0 0
19 13 1 0 0 0 0
20 9 1 0 0 0 0
21 12 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 11 1 0 0 0 0
25 18 1 0 0 0 0
26 14 1 0 0 0 0
26 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010818
> <DATABASE_NAME>
foodb
> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)C#CC1=C(C)CC(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3
> <INCHI_KEY>
NVFMDEVKKYQMLD-UHFFFAOYSA-N
> <FORMULA>
C19H30O7
> <MOLECULAR_WEIGHT>
370.4373
> <EXACT_MASS>
370.199153314
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
39.77275298020841
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-yn-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.28
> <JCHEM_LOGP>
-0.16862721700000013
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.199487216384192
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2090093192808
> <JCHEM_PKA_STRONGEST_BASIC>
-1.165969860452369
> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001
> <JCHEM_REFRACTIVITY>
95.14999999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.30e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-yn-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010818
> <GENERIC_NAME>
5-Megastigmen-7-yne-3,9-diol 9-glucoside
$$$$