Mrv0541 02241216162D
46 47 0 0 0 0 999 V2000
-4.4070 0.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 0.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 -0.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 -2.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 -1.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 -0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 -0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 -2.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 2.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 -2.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -2.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 2.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4872 1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 1.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 0.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 2.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 -0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -0.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5289 -1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 -0.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -2.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 2.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 2.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0414 2.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 2.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 -2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 1.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 22 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 12 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 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 40 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 44 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 44 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 46 2 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01480
> <DATABASE_NAME>
YMDB
> <SMILES>
OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)CO.OCC1OC(OC2COC(O)(CO)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/2C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16;13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h4-11,13-20H,1-3H2;5-15,17-21H,1-3H2
> <INCHI_KEY>
PLAWHUTVTLGRHT-UHFFFAOYSA-N
> <FORMULA>
C24H44O22
> <MOLECULAR_WEIGHT>
684.593
> <EXACT_MASS>
684.232423092
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
31.51706380220147
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
> <JCHEM_LOGP>
-4.528834963666666
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.100658301314551
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898053364730506
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639020468
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
68.77409999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01480
> <GENERIC_NAME>
Maltulose
> <SYNONYMS>
4-O-a-D-Glucopyranosyl-D-fructose
$$$$