3082008
Mrv0541 02241222392D
45 48 0 0 1 0 999 V2000
7.0944 -1.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 0.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -1.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 0.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 0.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 3.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 -2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3814 -0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3799 -0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6655 -1.3159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0944 -0.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3799 -1.7284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2365 -0.4909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0944 1.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5220 -0.0784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0944 1.9842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5234 -0.4909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8075 -0.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8089 2.3967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5234 -1.3159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8075 -1.3159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5234 1.9842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5220 -1.7284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5234 1.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3799 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 -1.7284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9524 -1.3159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9524 -0.4909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5220 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
22 2 1 6 0 0 0
27 2 1 1 0 0 0
23 3 1 6 0 0 0
28 3 1 6 0 0 0
25 4 1 1 0 0 0
31 4 1 1 0 0 0
5 27 1 0 0 0 0
5 37 1 0 0 0 0
6 28 1 0 0 0 0
6 38 1 0 0 0 0
24 7 1 1 0 0 0
8 31 1 0 0 0 0
8 42 1 0 0 0 0
29 9 1 6 0 0 0
30 10 1 1 0 0 0
32 11 1 6 0 0 0
33 12 1 1 0 0 0
34 13 1 6 0 0 0
35 14 1 1 0 0 0
36 15 1 6 0 0 0
16 39 1 0 0 0 0
40 17 1 6 0 0 0
41 18 1 1 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
26 39 1 6 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 40 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 43 1 6 0 0 0
38 44 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 45 1 6 0 0 0
M END
> <DATABASE_ID>
YMDB00866
> <DATABASE_NAME>
YMDB
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)13(33)16(36)21(39-5)43-19-12(32)8(4-28)42-24(45-23-18(38)15(35)11(31)7(3-27)41-23)20(19)44-22-17(37)14(34)10(30)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1
> <INCHI_KEY>
RNDXVZITNYDUMC-YLYXQHNGSA-N
> <FORMULA>
C24H42O21
> <MOLECULAR_WEIGHT>
666.5777
> <EXACT_MASS>
666.221858406
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
61.47109460946706
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.60
> <JCHEM_LOGP>
-8.245046155
> <ALOGPS_LOGS>
-0.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.192783681438296
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75413664455788
> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837974331335
> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004
> <JCHEM_REFRACTIVITY>
133.16329999999988
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.65e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00866
> <GENERIC_NAME>
Mannotetraose
$$$$