Mrv0541 02241215442D
28 29 0 0 0 0 999 V2000
3.3250 -1.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 -2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 -1.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 2.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 -2.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3250 -2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 2.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 -2.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 2.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -3.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -2.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 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
23 24 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017850
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C#N
> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(11(23)9(21)7(4-19)26-15)27-14-12(24)10(22)8(20)6(3-18)25-14/h6-15,18-24H,3-4H2,1-2H3
> <INCHI_KEY>
STZOICDLLWZNHE-UHFFFAOYSA-N
> <FORMULA>
C16H27NO11
> <MOLECULAR_WEIGHT>
409.3857
> <EXACT_MASS>
409.158410711
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
39.139920527560264
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylpropanenitrile
> <ALOGPS_LOGP>
-1.90
> <JCHEM_LOGP>
-3.5227860566666678
> <ALOGPS_LOGS>
-0.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.700587489289653
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089839570060487
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873804
> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996
> <JCHEM_REFRACTIVITY>
87.35900000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylpropanenitrile
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017850
> <GENERIC_NAME>
Linustatin
$$$$