Mrv0541 05061310542D
45 48 0 0 0 0 999 V2000
-0.7145 -3.7125 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
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 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
2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 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
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.9000 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
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.0750 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
4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -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
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 9 1 0 0 0 0
14 12 1 0 0 0 0
15 11 1 0 0 0 0
16 13 1 0 0 0 0
18 7 1 0 0 0 0
18 12 1 0 0 0 0
19 8 1 0 0 0 0
19 13 1 0 0 0 0
20 10 1 0 0 0 0
20 17 1 0 0 0 0
21 14 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 1 1 0 0 0 0
26 2 1 0 0 0 0
27 3 1 0 0 0 0
28 4 1 0 0 0 0
29 9 1 0 0 0 0
30 10 1 0 0 0 0
31 11 1 0 0 0 0
32 12 1 0 0 0 0
33 13 1 0 0 0 0
34 14 1 0 0 0 0
35 15 1 0 0 0 0
36 16 1 0 0 0 0
37 17 1 0 0 0 0
38 21 1 0 0 0 0
39 7 1 0 0 0 0
39 21 1 0 0 0 0
40 5 1 0 0 0 0
40 22 1 0 0 0 0
41 6 1 0 0 0 0
41 24 1 0 0 0 0
42 8 1 0 0 0 0
42 23 1 0 0 0 0
43 18 1 0 0 0 0
43 23 1 0 0 0 0
44 19 1 0 0 0 0
44 24 1 0 0 0 0
45 20 1 0 0 0 0
45 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018700
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(OC4C(O)C(O)C(O)OC4CO)OC3CO)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)45-20-10(30)6(2-26)41-24(17(20)37)44-19-8(4-28)42-23(16(36)13(19)33)43-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2
> <INCHI_KEY>
DRMABKCEUIQDFK-UHFFFAOYSA-N
> <FORMULA>
C24H42O21
> <MOLECULAR_WEIGHT>
666.5777
> <EXACT_MASS>
666.221858406
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
62.4514616335936
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.68
> <JCHEM_LOGP>
-8.245046155
> <ALOGPS_LOGS>
-0.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.865403899210197
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.190874601779432
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67862163453586
> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001
> <JCHEM_REFRACTIVITY>
133.16329999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.57e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018700
> <GENERIC_NAME>
3-beta-Glucosylcellotriose
$$$$