Mrv0541 10101211182D
92 94 0 0 0 0 999 V2000
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 8.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 7.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 9.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7615 6.2599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0164 7.0445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 7.0445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9908 8.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 9.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 7.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7811 9.7143 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0231 6.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 7.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 8.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 6.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 -0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 5.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 5.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -1.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 6.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 7.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
12 7 1 0 0 0 0
13 11 2 0 0 0 0
16 1 1 6 0 0 0
17 2 1 6 0 0 0
18 3 1 6 0 0 0
19 4 1 1 0 0 0
20 5 1 4 0 0 0
21 8 1 0 0 0 0
22 9 1 0 0 0 0
23 14 1 1 0 0 0
24 15 1 1 0 0 0
25 10 1 0 0 0 0
26 11 1 0 0 0 0
28 24 1 0 0 0 0
29 23 1 0 0 0 0
30 28 1 0 0 0 0
31 27 1 0 0 0 0
31 29 1 0 0 0 0
32 16 1 0 0 0 0
33 17 1 0 0 0 0
34 19 1 0 0 0 0
35 21 1 0 0 0 0
36 30 1 0 0 0 0
37 18 1 0 0 0 0
38 22 1 0 0 0 0
39 27 1 0 0 0 0
41 12 1 0 0 0 0
42 17 1 0 0 0 0
42 34 2 0 0 0 0
43 16 1 0 0 0 0
43 35 2 0 0 0 0
44 18 1 0 0 0 0
44 32 2 0 0 0 0
45 20 2 0 0 0 0
27 45 1 6 0 0 0
21 46 1 6 0 0 0
46 25 2 0 0 0 0
22 47 1 6 0 0 0
47 33 2 0 0 0 0
48 26 2 0 0 0 0
48 40 1 0 0 0 0
49 13 1 0 0 0 0
36 49 1 1 0 0 0
49 40 1 0 0 0 0
50 14 1 0 0 0 0
51 20 1 0 0 0 0
25 52 1 4 0 0 0
53 26 1 0 0 0 0
28 54 1 6 0 0 0
29 55 1 6 0 0 0
30 56 1 6 0 0 0
32 57 1 4 0 0 0
33 58 1 4 0 0 0
34 59 1 4 0 0 0
35 60 1 4 0 0 0
61 37 2 0 0 0 0
62 37 1 0 0 0 0
63 38 2 0 0 0 0
64 38 1 0 0 0 0
65 40 2 0 0 0 0
70 15 1 0 0 0 0
71 19 1 0 0 0 0
31 71 1 1 0 0 0
72 24 1 0 0 0 0
72 36 1 0 0 0 0
73 23 1 0 0 0 0
73 39 1 0 0 0 0
39 74 1 6 0 0 0
76 66 1 0 0 0 0
76 67 2 0 0 0 0
76 70 1 0 0 0 0
76 75 1 0 0 0 0
77 68 1 0 0 0 0
77 69 2 0 0 0 0
77 74 1 0 0 0 0
77 75 1 0 0 0 0
16 78 1 1 0 0 0
17 79 1 1 0 0 0
18 80 1 1 0 0 0
19 81 1 6 0 0 0
21 82 1 6 0 0 0
22 83 1 6 0 0 0
23 84 1 6 0 0 0
24 85 1 6 0 0 0
27 86 1 1 0 0 0
28 87 1 1 0 0 0
29 88 1 1 0 0 0
30 89 1 1 0 0 0
31 90 1 6 0 0 0
36 91 1 6 0 0 0
39 92 1 1 0 0 0
M CHG 3 51 -1 52 -1 53 -1
M END
> <DATABASE_ID>
M2MDB003528
> <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)=N[C@@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17-,18+,19+,21-,22-,23+,24+,27+,28+,29+,30+,31+,36+,39+/m0/s1
> <INCHI_KEY>
PFMVORMCVGOQKR-MZSDELDXSA-K
> <FORMULA>
C40H62N9O26P2
> <MOLECULAR_WEIGHT>
1146.9125
> <EXACT_MASS>
1146.328121225
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
105.42571911981499
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate
> <ALOGPS_LOGP>
-0.57
> <JCHEM_LOGP>
-3.725663718947443
> <ALOGPS_LOGS>
-3.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.7944461147899182
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7121637935196965
> <JCHEM_PKA_STRONGEST_BASIC>
10.205490304515552
> <JCHEM_POLAR_SURFACE_AREA>
568.4500000000003
> <JCHEM_REFRACTIVITY>
282.57920000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-N-[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23138
> <GENERIC_NAME>
UDP-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)
$$$$