Mrv0541 02241208062D
27 29 0 0 0 0 999 V2000
-0.1643 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 -1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5942 -0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -2.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -1.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 0.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 1.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008336
> <DATABASE_NAME>
foodb
> <SMILES>
CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+
> <INCHI_KEY>
SMBCGBWABYMHIN-AATRIKPKSA-N
> <FORMULA>
C19H32O8
> <MOLECULAR_WEIGHT>
388.4526
> <EXACT_MASS>
388.209718
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
41.402354424381514
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.01
> <JCHEM_LOGP>
-0.661847006
> <ALOGPS_LOGS>
-1.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.196998010962417
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210218954387326
> <JCHEM_PKA_STRONGEST_BASIC>
-2.66840560418475
> <JCHEM_POLAR_SURFACE_AREA>
132.14000000000001
> <JCHEM_REFRACTIVITY>
95.59329999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008336
> <GENERIC_NAME>
Corchoionoside A
$$$$