Mrv0541 10231213482D
80 82 0 0 0 0 999 V2000
11.7631 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8256 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5256 -5.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5881 -3.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0006 -4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7688 6.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8756 -6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1014 6.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0631 3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 4.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5881 -0.4717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2381 0.9572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5381 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3506 -5.4730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0006 -2.6151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4756 3.1006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.2506 4.5296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5881 -4.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5225 6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3006 1.6717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7355 3.8621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0631 2.3862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.5202 4.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4756 1.6717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0006 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8256 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5202 4.9421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7631 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8256 -2.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 2.3862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.9413 5.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0506 -6.9020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0006 0.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 0.9572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7631 -4.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5881 -1.9007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6087 5.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1876 5.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 4.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 1.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0006 -5.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1899 6.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4806 3.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 2.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1876 3.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8256 -1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 -0.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3506 -6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 -1.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 -3.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0275 4.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 2.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 2.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 3.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0131 3.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0631 0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7355 5.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3006 3.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5381 2.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3631 3.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 3.8151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 3.1006 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.1756 -1.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4131 0.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9381 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4131 -3.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7004 2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1501 3.7107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1574 0.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0140 3.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4311 2.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3911 3.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6189 0.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2552 4.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1256 1.6717 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
10 5 1 0 0 0 0
11 9 2 0 0 0 0
14 1 1 6 0 0 0
15 2 1 1 0 0 0
16 3 1 4 0 0 0
17 6 1 0 0 0 0
18 7 1 0 0 0 0
19 12 1 1 0 0 0
20 13 1 1 0 0 0
21 8 1 0 0 0 0
22 9 1 0 0 0 0
24 20 1 0 0 0 0
25 19 1 0 0 0 0
26 24 1 0 0 0 0
27 23 1 0 0 0 0
27 25 1 0 0 0 0
28 14 1 0 0 0 0
29 15 1 0 0 0 0
30 26 1 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 23 1 0 0 0 0
35 10 1 0 0 0 0
36 14 1 0 0 0 0
36 29 2 0 0 0 0
37 16 2 0 0 0 0
23 37 1 6 0 0 0
17 38 1 1 0 0 0
38 21 2 0 0 0 0
18 39 1 6 0 0 0
39 28 2 0 0 0 0
40 22 2 0 0 0 0
40 34 1 0 0 0 0
41 11 1 0 0 0 0
30 41 1 1 0 0 0
41 34 1 0 0 0 0
42 12 1 0 0 0 0
43 16 1 0 0 0 0
21 44 1 4 0 0 0
45 22 1 0 0 0 0
24 46 1 6 0 0 0
25 47 1 6 0 0 0
26 48 1 6 0 0 0
28 49 1 4 0 0 0
29 50 1 4 0 0 0
51 31 2 0 0 0 0
52 31 1 0 0 0 0
53 32 2 0 0 0 0
54 32 1 0 0 0 0
55 34 2 0 0 0 0
60 13 1 0 0 0 0
61 15 1 0 0 0 0
27 61 1 1 0 0 0
62 20 1 0 0 0 0
62 30 1 0 0 0 0
63 19 1 0 0 0 0
63 33 1 0 0 0 0
33 64 1 6 0 0 0
66 56 1 0 0 0 0
66 57 2 0 0 0 0
66 60 1 0 0 0 0
66 65 1 0 0 0 0
67 58 1 0 0 0 0
67 59 2 0 0 0 0
67 64 1 0 0 0 0
67 65 1 0 0 0 0
14 68 1 1 0 0 0
15 69 1 6 0 0 0
17 70 1 1 0 0 0
18 71 1 6 0 0 0
19 72 1 6 0 0 0
20 73 1 6 0 0 0
23 74 1 1 0 0 0
24 75 1 1 0 0 0
25 76 1 1 0 0 0
26 77 1 1 0 0 0
27 78 1 6 0 0 0
30 79 1 6 0 0 0
33 80 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001052
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](C)(O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([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)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCCN)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1
> <INCHI_KEY>
WXBLSQNZKMJACT-BYEZXYKXSA-N
> <FORMULA>
C34H55N7O24P2
> <MOLECULAR_WEIGHT>
1007.7805
> <EXACT_MASS>
1007.277368747
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
91.66092961622701
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(4R)-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,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}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}hexanoic acid
> <ALOGPS_LOGP>
-0.71
> <JCHEM_LOGP>
-4.2903141824263935
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.8033173640300917
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7129268752531557
> <JCHEM_PKA_STRONGEST_BASIC>
10.206283987741202
> <JCHEM_POLAR_SURFACE_AREA>
494.7800000000001
> <JCHEM_REFRACTIVITY>
215.29010000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.11e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-{[(4R)-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,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}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}hexanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20206
> <GENERIC_NAME>
UDP-N-Acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine
$$$$