Mrv1652305221919592D
67 72 0 0 0 0 999 V2000
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 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
14.2894 -9.9000 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
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -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
12.1460 -8.6625 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
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.0750 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
11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 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
10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 C 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
15.7184 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -10.3125 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
10.7171 -8.6625 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
7.8592 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 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
9.2881 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -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
7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 13 1 0 0 0 0
20 15 1 0 0 0 0
21 14 1 0 0 0 0
22 17 1 0 0 0 0
23 16 1 0 0 0 0
24 19 1 0 0 0 0
25 18 1 0 0 0 0
26 8 1 0 0 0 0
26 15 1 0 0 0 0
27 9 1 0 0 0 0
27 16 1 0 0 0 0
28 10 1 0 0 0 0
28 17 1 0 0 0 0
29 11 1 0 0 0 0
29 18 1 0 0 0 0
30 12 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 23 1 0 0 0 0
35 24 1 0 0 0 0
36 25 1 0 0 0 0
37 1 1 0 0 0 0
38 2 1 0 0 0 0
39 3 1 0 0 0 0
40 4 1 0 0 0 0
41 5 1 0 0 0 0
42 6 1 0 0 0 0
43 13 1 0 0 0 0
44 14 1 0 0 0 0
45 15 1 0 0 0 0
46 16 1 0 0 0 0
47 17 1 0 0 0 0
48 18 1 0 0 0 0
49 19 1 0 0 0 0
50 20 1 0 0 0 0
51 21 1 0 0 0 0
52 22 1 0 0 0 0
53 23 1 0 0 0 0
54 24 1 0 0 0 0
55 25 1 0 0 0 0
56 31 1 0 0 0 0
57 8 1 0 0 0 0
57 31 1 0 0 0 0
58 7 1 0 0 0 0
58 32 1 0 0 0 0
59 10 1 0 0 0 0
59 33 1 0 0 0 0
60 9 1 0 0 0 0
60 34 1 0 0 0 0
61 12 1 0 0 0 0
61 35 1 0 0 0 0
62 11 1 0 0 0 0
62 36 1 0 0 0 0
63 26 1 0 0 0 0
63 33 1 0 0 0 0
64 27 1 0 0 0 0
64 32 1 0 0 0 0
65 28 1 0 0 0 0
65 35 1 0 0 0 0
66 29 1 0 0 0 0
66 34 1 0 0 0 0
67 30 1 0 0 0 0
67 36 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001191
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(O)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2
> <INCHI_KEY>
OCIBBXPLUVYKCH-UHFFFAOYSA-N
> <FORMULA>
C36H62O31
> <MOLECULAR_WEIGHT>
990.8589
> <EXACT_MASS>
990.327505266
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
93.19354134168728
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.52
> <JCHEM_LOGP>
-11.786717446333334
> <ALOGPS_LOGS>
-0.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.734849808981838
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150734914654292
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454
> <JCHEM_POLAR_SURFACE_AREA>
506.1300000000003
> <JCHEM_REFRACTIVITY>
197.98990000000018
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001191
> <GENERIC_NAME>
Maltohexaose
$$$$