Mrv0541 02231219012D
55 57 0 0 1 0 999 V2000
0.3282 2.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 2.1625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9299 1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6017 3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6418 1.4514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0357 2.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5754 2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 1.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 3.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 1.4514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1896 0.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 2.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2609 1.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 0.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 2.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 1.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 2.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.9117 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4060 1.9073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 1.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 1.3602 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -0.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 2.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4445 1.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -1.7504 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 -1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -2.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 -1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -1.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -1.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -2.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -1.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 -0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -1.2982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 -2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 -1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1013 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8160 -1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 -1.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -2.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -1.6958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3935 -1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 -1.6921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3899 -0.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8230 -1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0973 -2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 -1.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 6 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
10 15 1 6 0 0 0
12 16 1 1 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
50 52 1 0 0 0 0
50 53 1 6 0 0 0
52 54 1 0 0 0 0
52 55 2 0 0 0 0
7 9 1 0 0 0 0
10 12 1 0 0 0 0
14 17 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006180
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1
> <INCHI_KEY>
MZFOKIKEPGUZEN-PNEPRAIJSA-N
> <FORMULA>
C25H40N7O19P3S
> <MOLECULAR_WEIGHT>
867.607
> <EXACT_MASS>
867.131252359
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
75.35219926302744
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid
> <ALOGPS_LOGP>
-0.60
> <JCHEM_LOGP>
-6.5444667387921704
> <ALOGPS_LOGS>
-2.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.82941451824599
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248176615517999
> <JCHEM_PKA_STRONGEST_BASIC>
4.974397514089584
> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999
> <JCHEM_REFRACTIVITY>
183.12660000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.57e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24063
> <GENERIC_NAME>
Methylmalonyl-CoA
$$$$