Mrv0541 02231220532D
34 36 0 0 1 0 999 V2000
18.2744 -7.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5598 -5.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5598 -8.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1309 -5.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7033 -9.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1309 -6.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1309 -8.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5598 -10.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5598 -4.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1309 -3.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7019 -4.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9889 -11.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7033 -6.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4178 -10.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7033 -7.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7019 -6.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5598 -6.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8453 -6.8888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8453 -7.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2744 -6.8888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5598 -8.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2744 -9.3639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8453 -5.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2744 -10.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9889 -8.9514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8453 -4.4137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1309 -4.0012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4164 -4.4137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9889 -10.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4164 -5.2387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9889 -6.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7033 -10.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9889 -8.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7019 -5.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
17 2 1 6 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
22 3 1 6 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
18 6 1 1 0 0 0
19 7 1 6 0 0 0
24 8 1 1 0 0 0
26 9 1 1 0 0 0
27 10 1 6 0 0 0
28 11 1 1 0 0 0
29 12 1 6 0 0 0
13 31 1 0 0 0 0
32 14 1 6 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
20 31 1 1 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
25 33 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 34 1 6 0 0 0
M END
> <DATABASE_ID>
FDB012148
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1
> <INCHI_KEY>
FYGDTMLNYKFZSV-MRCIVHHJSA-N
> <FORMULA>
C18H32O16
> <MOLECULAR_WEIGHT>
504.4371
> <EXACT_MASS>
504.169034976
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
46.189253310729924
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.74
> <JCHEM_LOGP>
-6.474210509333335
> <ALOGPS_LOGS>
0.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.961306122075309
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047
> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995
> <JCHEM_REFRACTIVITY>
100.74999999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.54e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
microcrystalline cellulose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012148
> <GENERIC_NAME>
Dextrin
$$$$