Mrv0541 02231218312D
50 52 0 0 1 0 999 V2000
8.3394 -6.0460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3394 -6.8710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0539 -7.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7683 -6.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7683 -6.0460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0539 -5.6335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0539 -4.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4828 -5.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1973 -6.0460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6249 -7.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6249 -5.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0539 -8.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1973 -6.8710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9118 -7.2835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6263 -6.8710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6263 -6.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -5.6335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9118 -4.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6263 -4.3960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3408 -4.8085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6263 -3.5709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0553 -4.3960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3408 -5.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7697 -4.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0553 -3.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -3.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3408 -3.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1973 -3.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3408 -7.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0553 -6.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -7.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4828 -7.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4828 -9.0985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7683 -9.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7683 -10.3361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4828 -10.7486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1973 -10.3361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1973 -9.5111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0539 -10.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3394 -10.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4828 -11.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -10.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -9.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4828 -6.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1973 -8.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7697 -5.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -8.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6263 -7.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1973 -7.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
6 7 1 6 0 0 0
5 8 1 0 0 0 0
9 8 1 1 0 0 0
2 10 1 1 0 0 0
1 11 1 1 0 0 0
3 12 1 1 0 0 0
9 13 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
16 17 1 0 0 0 0
17 9 1 0 0 0 0
17 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 1 0 0 0
22 24 1 0 0 0 0
22 25 1 1 0 0 0
21 26 1 0 0 0 0
21 27 1 1 0 0 0
26 28 1 0 0 0 0
15 29 1 6 0 0 0
29 30 1 0 0 0 0
14 31 1 6 0 0 0
13 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 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
38 33 1 0 0 0 0
35 39 1 1 0 0 0
39 40 1 0 0 0 0
36 41 1 1 0 0 0
37 42 1 1 0 0 0
38 43 1 6 0 0 0
5 44 1 1 0 0 0
33 45 1 1 0 0 0
19 46 1 1 0 0 0
47 24 2 0 0 0 0
48 43 1 0 0 0 0
49 48 2 0 0 0 0
50 48 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022050
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@]1([H])O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO20/c1-7-14(35)19(40)20(41)25(42-7)47-23-22(46-24-13(27-8(2)32)18(39)16(37)11(5-30)43-24)17(38)12(6-31)44-26(23)45-21(10(34)4-29)15(36)9(33)3-28/h3,7,9-26,29-31,33-41H,4-6H2,1-2H3,(H,27,32)/t7-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m0/s1
> <INCHI_KEY>
DLJLMAWPOOWMRF-BFJQYDNNSA-N
> <FORMULA>
C26H45NO20
> <MOLECULAR_WEIGHT>
691.6302
> <EXACT_MASS>
691.253492885
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
64.13612088441333
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-{[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide
> <ALOGPS_LOGP>
-2.23
> <JCHEM_LOGP>
-8.121992726999999
> <ALOGPS_LOGS>
-0.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.803238994968416
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.46508305089307
> <JCHEM_PKA_STRONGEST_BASIC>
-3.634043345742132
> <JCHEM_POLAR_SURFACE_AREA>
344.30999999999995
> <JCHEM_REFRACTIVITY>
144.1431
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-{[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022050
> <GENERIC_NAME>
alpha-Tetrasaccharide
$$$$