Mrv0541 05061307152D
23 25 0 0 0 0 999 V2000
1.6005 4.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 4.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 3.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0261 3.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1135 1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3990 2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3990 3.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 3.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 3.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 2.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 3.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8280 2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 4.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1135 3.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 4.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 3.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6845 1.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 1.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
8 6 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 5 1 0 0 0 0
15 9 1 0 0 0 0
16 4 1 0 0 0 0
16 7 1 0 0 0 0
16 9 1 0 0 0 0
16 10 1 0 0 0 0
17 6 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 8 1 0 0 0 0
22 14 1 0 0 0 0
23 14 1 0 0 0 0
23 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011744
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3
> <INCHI_KEY>
HVTLBEUPVKSBIB-UHFFFAOYSA-N
> <FORMULA>
C16H28O7
> <MOLECULAR_WEIGHT>
332.3893
> <EXACT_MASS>
332.18350325
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
34.81023326034172
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.90
> <JCHEM_LOGP>
-1.182407015999999
> <ALOGPS_LOGS>
-1.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.184334491680197
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208345584521698
> <JCHEM_PKA_STRONGEST_BASIC>
-2.978978933592712
> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001
> <JCHEM_REFRACTIVITY>
79.4396
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.90e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({4-hydroxy-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011744
> <GENERIC_NAME>
(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside
$$$$