Mrv1652306222023492D
59 61 0 0 1 0 999 V2000
-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
7.2515 15.2177 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
-7.0379 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
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
-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 0 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
-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
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
-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
-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
-7.0811 16.0416 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
-7.6201 14.7463 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
4 3 1 0 0 0 0
6 5 1 0 0 0 0
12 8 1 1 0 0 0
13 3 1 0 0 0 0
14 7 1 0 0 0 0
15 7 1 0 0 0 0
18 12 1 0 0 0 0
18 17 1 0 0 0 0
20 16 2 0 0 0 0
21 16 1 0 0 0 0
22 19 1 0 0 0 0
23 17 1 0 0 0 0
24 1 1 0 0 0 0
24 2 1 0 0 0 0
24 9 1 0 0 0 0
24 19 1 0 0 0 0
25 20 1 0 0 0 0
26 5 1 4 0 0 0
26 13 2 0 0 0 0
27 4 1 4 0 0 0
27 22 2 0 0 0 0
28 10 2 0 0 0 0
28 20 1 0 0 0 0
29 10 1 0 0 0 0
29 21 2 0 0 0 0
30 11 2 0 0 0 0
30 16 1 0 0 0 0
31 11 1 0 0 0 0
31 21 1 0 0 0 0
23 31 1 1 0 0 0
32 13 1 0 0 0 0
33 14 2 0 0 0 0
34 14 1 0 0 0 0
35 15 2 0 0 0 0
17 36 1 6 0 0 0
37 19 1 0 0 0 0
38 22 1 0 0 0 0
46 8 1 0 0 0 0
47 9 1 0 0 0 0
48 12 1 0 0 0 0
48 23 1 0 0 0 0
18 49 1 1 0 0 0
51 39 1 0 0 0 0
51 40 1 0 0 0 0
51 41 2 0 0 0 0
51 49 1 0 0 0 0
52 42 1 0 0 0 0
52 43 2 0 0 0 0
52 46 1 0 0 0 0
52 50 1 0 0 0 0
53 44 1 0 0 0 0
53 45 2 0 0 0 0
53 47 1 0 0 0 0
53 50 1 0 0 0 0
54 6 1 0 0 0 0
54 15 1 0 0 0 0
12 55 1 6 0 0 0
17 56 1 1 0 0 0
18 57 1 1 0 0 0
58 19 1 0 0 0 0
23 59 1 6 0 0 0
M END
> <DATABASE_ID>
BMDB0001175
> <DATABASE_NAME>
bmdb
> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(O)=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/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19?,23-/m1/s1
> <INCHI_KEY>
LTYOQGRJFJAKNA-VFLPNFFSSA-N
> <FORMULA>
C24H38N7O19P3S
> <MOLECULAR_WEIGHT>
853.58
> <EXACT_MASS>
853.115602295
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
74.33796477662072
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
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}-3-oxopropanoic acid
> <ALOGPS_LOGP>
-0.50
> <JCHEM_LOGP>
-5.989775961268886
> <ALOGPS_LOGS>
-2.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.894671247515889
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820480609980446
> <JCHEM_PKA_STRONGEST_BASIC>
4.198301701266371
> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999
> <JCHEM_REFRACTIVITY>
178.55210000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
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)-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001175
> <GENERIC_NAME>
Malonyl-CoA
> <SYNONYMS>
Malonyl CoA; Malonyl Coenzyme A; malonyl-CoA; malonyl-Coenzyme A; omega-Carboxyacyl-CoA; omega-Carboxyacyl-Coenzyme A; S-(Hydrogen malonyl)coenzyme A; S-(hydrogen propanedioate; S-(hydrogen propanedioate) CoA; S-(hydrogen propanedioate) Coenzyme A; S-(hydrogen propanedioic acid
$$$$