R-Methylmalonyl-CoA.mol
Mrv0541 02231219292D
55 57 0 0 0 0 999 V2000
5.5816 -2.6812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7286 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 0.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -1.0651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7681 -0.8102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7681 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 -1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 0.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5558 -0.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3762 -0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8612 0.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7051 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0105 1.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 -1.1121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 -1.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 0.1253 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 -0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 2.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8486 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -2.6812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -2.4331 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0105 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2961 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
3 7 1 0 0 0 0
6 8 1 1 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
9 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 0 0 0 0
7 11 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
28 29 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 1 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
43 44 1 0 0 0 0
46 47 2 0 0 0 0
45 46 1 0 0 0 0
44 45 1 0 0 0 0
41 43 1 0 0 0 0
39 40 1 0 0 0 0
36 38 1 0 0 0 0
31 35 1 0 0 0 0
25 28 1 0 0 0 0
24 25 1 0 0 0 0
21 24 1 0 0 0 0
20 21 1 0 0 0 0
19 20 1 0 0 0 0
4 19 1 0 0 0 0
5 2 1 1 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 2 0 0 0 0
2 48 1 0 0 0 0
1 46 1 0 0 0 0
1 52 1 0 0 0 0
1 53 1 6 0 0 0
52 54 1 0 0 0 0
52 55 2 0 0 0 0
M END
> <DATABASE_ID>
BMDB0002310
> <DATABASE_NAME>
bmdb
> <SMILES>
C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
> <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-JDVCRUKVSA-N
> <FORMULA>
C25H40N7O19P3S
> <MOLECULAR_WEIGHT>
867.607
> <EXACT_MASS>
867.131252359
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
76.39176048151957
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-[(2-{3-[(2R)-3-[({[({[(3S,4R)-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>
-6.544466738792172
> <ALOGPS_LOGS>
-2.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.8294145182459967
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248176615517999
> <JCHEM_PKA_STRONGEST_BASIC>
4.974397514089584
> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995
> <JCHEM_REFRACTIVITY>
183.12660000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.57e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(2-{3-[(2R)-3-{[({[(3S,4R)-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
> <BMDB_ID>
BMDB0002310
> <GENERIC_NAME>
S-Methylmalonyl-CoA
> <SYNONYMS>
(S)-Methylmalonyl-CoA; (S)-Methylmalonyl-Coenzyme A
$$$$