Mrv0541 08141218032D
54 54 0 0 0 0 999 V2000
16.4049 3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6750 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2953 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7340 2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9239 2.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2741 3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7045 5.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2446 5.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7847 -2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6750 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8649 3.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8649 1.0718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7552 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3838 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9745 4.3459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0842 3.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4049 -0.4873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3248 -1.7346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9745 6.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0547 -0.9550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5948 -0.3314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0547 3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5948 1.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4345 3.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3543 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6538 1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1349 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9450 0.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7847 4.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6243 3.8782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0547 -3.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0252 -0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1644 6.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5146 7.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2446 -0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5146 2.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7847 2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7045 2.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0336 1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 3.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1644 2.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8142 1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1349 -1.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3248 0.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5948 4.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4049 1.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1137 3.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1644 4.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5441 2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2151 -0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5102 -1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3339 -1.3563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1349 0.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 1 0 0 0 0
8 7 1 0 0 0 0
11 1 1 6 0 0 0
12 2 1 1 0 0 0
13 3 1 4 0 0 0
14 5 1 0 0 0 0
15 7 1 0 0 0 0
16 6 1 0 0 0 0
17 10 1 0 0 0 0
18 9 1 6 0 0 0
19 8 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
21 20 1 0 0 0 0
22 11 1 0 0 0 0
23 12 1 0 0 0 0
24 15 1 0 0 0 0
25 14 1 0 0 0 0
26 16 1 0 0 0 0
27 14 1 0 0 0 0
28 11 1 0 0 0 0
28 23 2 0 0 0 0
29 13 2 0 0 0 0
17 29 1 1 0 0 0
15 30 1 6 0 0 0
30 22 2 0 0 0 0
16 31 1 1 0 0 0
31 24 2 0 0 0 0
32 9 1 0 0 0 0
33 13 1 0 0 0 0
34 19 2 0 0 0 0
35 19 1 0 0 0 0
20 36 1 1 0 0 0
22 37 1 4 0 0 0
23 38 1 4 0 0 0
24 39 1 4 0 0 0
40 25 2 0 0 0 0
41 25 1 0 0 0 0
42 26 2 0 0 0 0
43 26 1 0 0 0 0
44 10 1 0 0 0 0
44 18 1 0 0 0 0
45 12 1 0 0 0 0
21 45 1 6 0 0 0
11 46 1 1 0 0 0
12 47 1 6 0 0 0
48 14 1 0 0 0 0
15 49 1 6 0 0 0
16 50 1 1 0 0 0
17 51 1 6 0 0 0
18 52 1 1 0 0 0
20 53 1 6 0 0 0
21 54 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001521
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]C(N)(CCC[C@]([H])(N=C(O)[C@@]([H])(CCC(O)=O)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC[C@]1([H])N=C(C)O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1
> <INCHI_KEY>
KGVLFEPQSVUIRC-FYQNUYSYSA-N
> <FORMULA>
C26H43N5O14
> <MOLECULAR_WEIGHT>
649.6447
> <EXACT_MASS>
649.280651109
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
63.88857529885923
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}heptanedioic acid
> <ALOGPS_LOGP>
-1.80
> <JCHEM_LOGP>
-3.698671349327341
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.4849642803651166
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7062631344122408
> <JCHEM_PKA_STRONGEST_BASIC>
9.53069861995026
> <JCHEM_POLAR_SURFACE_AREA>
327.2
> <JCHEM_REFRACTIVITY>
149.23600000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}heptanedioic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21112
> <GENERIC_NAME>
1,6-Anhydrous-N-Acetylmuramyl-tripeptide
$$$$