Mrv0541 10231213462D
60 62 0 0 0 0 999 V2000
5.3184 14.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 11.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 11.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 3.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 9.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 6.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 14.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8039 12.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6654 11.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 9.8372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7615 6.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2962 3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 10.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 7.1786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4608 10.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0964 6.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8477 11.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9754 13.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 5.9090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7162 14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 10.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 5.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 13.3201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 11.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 4.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 5.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7308 8.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4938 10.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 3.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2454 10.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 6.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 13.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8877 15.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3293 13.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 6.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 7.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 8.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 8.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 9.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 7.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 12.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 9.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 9.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 8.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 8.0105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 9.0724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 14.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 12.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 10.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 7.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 11.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 7.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 10.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 7.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 11.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 6.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 10.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
8 1 1 1 0 0 0
9 2 1 1 0 0 0
10 3 1 4 0 0 0
11 6 1 1 0 0 0
12 7 1 1 0 0 0
13 4 1 0 0 0 0
15 12 1 0 0 0 0
16 11 1 0 0 0 0
17 15 1 0 0 0 0
18 14 1 0 0 0 0
18 16 1 0 0 0 0
19 9 1 0 0 0 0
20 17 1 0 0 0 0
21 8 1 0 0 0 0
22 14 1 0 0 0 0
24 8 1 0 0 0 0
24 19 2 0 0 0 0
25 10 2 0 0 0 0
14 25 1 6 0 0 0
26 13 2 0 0 0 0
26 23 1 0 0 0 0
27 5 1 0 0 0 0
20 27 1 1 0 0 0
27 23 1 0 0 0 0
28 6 1 0 0 0 0
29 10 1 0 0 0 0
30 13 1 0 0 0 0
15 31 1 6 0 0 0
16 32 1 6 0 0 0
17 33 1 6 0 0 0
19 34 1 4 0 0 0
35 21 2 0 0 0 0
36 21 1 0 0 0 0
37 23 2 0 0 0 0
42 7 1 0 0 0 0
43 9 1 0 0 0 0
18 43 1 1 0 0 0
44 12 1 0 0 0 0
44 20 1 0 0 0 0
45 11 1 0 0 0 0
45 22 1 0 0 0 0
46 22 1 0 0 0 0
48 38 1 0 0 0 0
48 39 2 0 0 0 0
48 42 1 0 0 0 0
48 47 1 0 0 0 0
49 40 1 0 0 0 0
49 41 2 0 0 0 0
49 46 1 0 0 0 0
49 47 1 0 0 0 0
8 50 1 6 0 0 0
9 51 1 6 0 0 0
11 52 1 6 0 0 0
12 53 1 6 0 0 0
14 54 1 1 0 0 0
15 55 1 1 0 0 0
16 56 1 1 0 0 0
17 57 1 1 0 0 0
18 58 1 6 0 0 0
20 59 1 6 0 0 0
60 22 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000648
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)O)C(O)=N[C@@]([H])(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1
> <INCHI_KEY>
NTMMCWJNQNKACG-CPDMUANVSA-N
> <FORMULA>
C23H36N4O20P2
> <MOLECULAR_WEIGHT>
750.4943
> <EXACT_MASS>
750.139812636
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
64.63361918815096
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}propanoic acid
> <ALOGPS_LOGP>
-1.26
> <JCHEM_LOGP>
-3.1245791570000003
> <ALOGPS_LOGS>
-1.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.986712278153094
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7263620426244408
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645543264939358
> <JCHEM_POLAR_SURFACE_AREA>
366.2800000000001
> <JCHEM_REFRACTIVITY>
151.54929999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene]amino}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04168
> <GENERIC_NAME>
UDP-N-Acetylmuramoyl-L-alanine
$$$$