Mrv0541 02231220452D
34 35 0 0 1 0 999 V2000
13.5780 -6.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1765 -5.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4488 -5.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4048 -9.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5112 -8.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3807 -8.6755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4872 -7.3761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6545 -8.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6305 -7.4594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3326 -7.0262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0588 -7.4177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2374 -8.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 -8.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9043 -7.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3086 -6.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0829 -8.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7610 -6.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1347 -6.9878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1347 -6.2821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7431 -6.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4886 -5.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6615 -5.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6913 -7.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0476 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0717 -5.6149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7978 -6.0065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8219 -6.8311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1197 -7.2643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3935 -6.8727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8820 -4.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5000 -5.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5481 -7.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1736 -8.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3695 -6.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 1 0 0 0
7 5 1 6 0 0 0
5 12 2 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 1 0 0 0
8 9 1 0 0 0 0
9 14 1 1 0 0 0
9 10 1 0 0 0 0
10 15 1 6 0 0 0
10 11 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 6 0 0 0
18 7 1 0 0 0 0
19 18 1 0 0 0 0
3 19 1 0 0 0 0
20 3 1 0 0 0 0
2 20 1 0 0 0 0
21 3 1 0 0 0 0
19 22 1 6 0 0 0
18 1 1 1 0 0 0
23 18 1 0 0 0 0
25 24 1 6 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 34 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 6 0 0 0
27 28 1 0 0 0 0
27 32 1 6 0 0 0
28 29 1 0 0 0 0
28 33 1 1 0 0 0
29 23 1 1 0 0 0
29 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023995
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([C@@H](O)C(O)CO)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h4-20,22-29H,2-3H2,1H3/t5-,6?,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1
> <INCHI_KEY>
OZIOWHWTZWIMCZ-ZAATXKLJSA-N
> <FORMULA>
C18H32O15
> <MOLECULAR_WEIGHT>
488.4377
> <EXACT_MASS>
488.174120354
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
44.727891036237885
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4S)-4,5,6-trihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
> <ALOGPS_LOGP>
-2.46
> <JCHEM_LOGP>
-6.063121887666666
> <ALOGPS_LOGS>
-0.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.139157289755785
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.666682613923735
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121828672925913
> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996
> <JCHEM_REFRACTIVITY>
100.62849999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-4,5,6-trihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023995
> <GENERIC_NAME>
beta-Trisaccharide
$$$$