Mrv0541 02231220422D
48 51 0 0 1 0 999 V2000
11.6838 -4.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1588 -4.5344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7463 -5.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7463 -3.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9213 -5.2489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9213 -3.8199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5088 -4.5344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9838 -4.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1588 -5.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5088 -5.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5088 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6838 -3.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7463 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9213 -6.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1588 -7.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6838 -7.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2712 -6.6778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4462 -6.6778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0337 -5.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4462 -5.2489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2712 -5.2489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6838 -5.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2087 -5.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0337 -4.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0337 -7.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2712 -8.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2087 -8.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7962 -8.1068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9712 -8.1068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5587 -7.3923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9712 -6.6778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7962 -6.6778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2087 -7.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7337 -7.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5587 -5.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5587 -8.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7962 -9.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7337 -10.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3212 -9.5358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4962 -9.5358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0837 -8.8213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4962 -8.1068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3212 -8.1068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7337 -8.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -8.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 -7.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0837 -10.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3212 -10.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
2 8 1 1 0 0 0
5 3 1 0 0 0 0
3 9 1 6 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
5 10 1 1 0 0 0
7 6 1 0 0 0 0
6 11 1 1 0 0 0
12 11 1 0 0 0 0
14 13 2 0 0 0 0
15 13 1 0 0 0 0
9 13 1 0 0 0 0
7 1 1 6 0 0 0
17 16 1 1 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 0 0 0 0
19 23 1 1 0 0 0
20 24 1 1 0 0 0
18 25 1 6 0 0 0
22 17 1 0 0 0 0
26 16 1 0 0 0 0
21 1 1 1 0 0 0
28 27 1 1 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 0 0 0 0
33 32 1 0 0 0 0
30 34 1 1 0 0 0
31 35 1 1 0 0 0
29 36 1 6 0 0 0
33 28 1 0 0 0 0
37 27 1 0 0 0 0
32 23 1 1 0 0 0
39 38 1 1 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 0 0 0 0
41 45 1 1 0 0 0
42 46 1 1 0 0 0
40 47 1 6 0 0 0
44 39 1 0 0 0 0
48 38 1 0 0 0 0
43 34 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023965
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[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]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-18(39)22(14(35)8(3-29)44-25)48-26-19(40)21(13(34)9(4-30)45-26)47-24-17(38)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+/m0/s1
> <INCHI_KEY>
ANPUOEHHKRCFGW-NRDBFSGKSA-N
> <FORMULA>
C26H45NO21
> <MOLECULAR_WEIGHT>
707.6296
> <EXACT_MASS>
707.248407507
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
67.87390797082693
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6S)-4-{[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <ALOGPS_LOGP>
-2.55
> <JCHEM_LOGP>
-8.533081348666666
> <ALOGPS_LOGS>
-0.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.90256237009921
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.372230838344935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454517234754
> <JCHEM_POLAR_SURFACE_AREA>
356.70000000000005
> <JCHEM_REFRACTIVITY>
144.2646
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.15e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6S)-4-{[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023965
> <GENERIC_NAME>
(alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine
$$$$