Mrv0541 10241208072D
61 63 0 0 0 0 999 V2000
7.2515 16.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 14.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 15.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3235 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4948 13.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8542 12.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2515 15.2177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0379 15.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9647 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1599 12.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3436 14.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7916 15.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6077 14.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9136 12.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0737 13.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9311 14.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9660 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9998 11.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5810 12.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7411 13.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 12.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 13.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1641 15.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6804 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9660 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7980 16.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 17.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7369 17.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6090 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1242 14.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9631 16.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3500 16.9123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.8945 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 15.2177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9660 15.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 15.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6393 15.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3667 16.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 15.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7550 14.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
12 1 1 1 0 0 0
13 8 1 1 0 0 0
14 4 1 0 0 0 0
17 13 1 0 0 0 0
17 16 1 0 0 0 0
19 15 2 0 0 0 0
20 15 1 0 0 0 0
21 18 1 0 0 0 0
22 16 1 0 0 0 0
23 12 1 0 0 0 0
24 12 1 0 0 0 0
25 2 1 0 0 0 0
25 3 1 0 0 0 0
25 9 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 6 1 4 0 0 0
27 14 2 0 0 0 0
28 5 1 4 0 0 0
28 21 2 0 0 0 0
29 10 2 0 0 0 0
29 19 1 0 0 0 0
30 10 1 0 0 0 0
30 20 2 0 0 0 0
31 11 2 0 0 0 0
31 15 1 0 0 0 0
32 11 1 0 0 0 0
32 20 1 0 0 0 0
22 32 1 1 0 0 0
33 14 1 0 0 0 0
16 34 1 6 0 0 0
18 35 1 1 0 0 0
36 21 1 0 0 0 0
37 23 2 0 0 0 0
38 23 1 0 0 0 0
39 24 2 0 0 0 0
47 8 1 0 0 0 0
48 9 1 0 0 0 0
49 13 1 0 0 0 0
49 22 1 0 0 0 0
17 50 1 6 0 0 0
52 40 1 0 0 0 0
52 41 1 0 0 0 0
52 42 2 0 0 0 0
52 50 1 0 0 0 0
53 43 1 0 0 0 0
53 44 2 0 0 0 0
53 47 1 0 0 0 0
53 51 1 0 0 0 0
54 45 1 0 0 0 0
54 46 2 0 0 0 0
54 48 1 0 0 0 0
54 51 1 0 0 0 0
55 7 1 0 0 0 0
55 24 1 0 0 0 0
12 56 1 6 0 0 0
13 57 1 6 0 0 0
16 58 1 1 0 0 0
17 59 1 1 0 0 0
18 60 1 1 0 0 0
22 61 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB000456
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](C)(C(O)=O)C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
> <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-IBNUZSNCSA-N
> <FORMULA>
C25H40N7O19P3S
> <MOLECULAR_WEIGHT>
867.607
> <EXACT_MASS>
867.131252359
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
75.96482628845317
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-({2-[(3-{[(2R)-4-({[({[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid
> <ALOGPS_LOGP>
-0.40
> <JCHEM_LOGP>
-3.8531381843485266
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8802332363705059
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8202565352422293
> <JCHEM_PKA_STRONGEST_BASIC>
4.822939110849895
> <JCHEM_POLAR_SURFACE_AREA>
407.9100000000001
> <JCHEM_REFRACTIVITY>
184.17000000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB02310
> <GENERIC_NAME>
(S)-Methylmalonyl-CoA
$$$$