Mrv1652309042000222D
58 60 0 0 1 0 999 V2000
27.2588 -1.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.5913 -1.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0039 -2.2746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.9239 -1.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.1788 -2.2746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.4888 -2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5131 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2559 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7986 -5.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0842 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3697 -5.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8270 -4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0842 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8270 -3.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3981 -3.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1125 -3.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5415 -2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4145 -1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8270 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2395 -1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1125 -2.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3980 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2559 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9059 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5559 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0809 -0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0809 -2.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7308 -0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7308 -2.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0809 -1.8184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.7308 -1.8184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.1393 -1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6939 -2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8689 -3.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5189 -3.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6939 -3.7671 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.6939 -4.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0434 -1.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6566 -1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3790 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3710 -1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6566 -2.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1995 -0.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.0855 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3711 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0855 -2.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.7999 -1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9704 -5.5310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.6849 -6.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6849 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3994 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8283 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5428 -6.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5428 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2573 -5.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5263 -6.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1138 -5.9435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7013 -6.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 50 1 0 0 0 0
50 49 2 0 0 0 0
50 51 1 0 0 0 0
51 57 1 0 0 0 0
57 52 1 0 0 0 0
52 54 1 0 0 0 0
54 53 2 0 0 0 0
54 55 1 0 0 0 0
57 56 1 1 0 0 0
57 58 1 6 0 0 0
M END
> <DATABASE_ID>
YMDB00872
> <DATABASE_NAME>
YMDB
> <SMILES>
C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1
> <INCHI_KEY>
CABVTRNMFUVUDM-VRHQGPGLSA-N
> <FORMULA>
C27H44N7O20P3S
> <MOLECULAR_WEIGHT>
911.659
> <EXACT_MASS>
911.157467109
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
102
> <JCHEM_AVERAGE_POLARIZABILITY>
82.3702140669648
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-5-[(2-{3-[(2R)-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-hydroxy-3-methyl-5-oxopentanoic acid
> <ALOGPS_LOGP>
-0.53
> <JCHEM_LOGP>
-6.406678756765139
> <ALOGPS_LOGS>
-2.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.8977913368307053
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207666712061181
> <JCHEM_PKA_STRONGEST_BASIC>
3.810786962925538
> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999
> <JCHEM_REFRACTIVITY>
193.70200000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
HMG-CoA
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00872
> <GENERIC_NAME>
(S)-3-hydroxy-3-methylglutaryl-CoA
> <SYNONYMS>
(S)-3-Hydroxy-3-methylglutaryl-CoA; (S)-3-hydroxy-3-methylglutaryl-Coenzyme A; 3-hydroxy-3-methyl-Glutaryl-CoA; 3-hydroxy-3-methyl-Glutaryl-Coenzyme A; 3-hydroxy-3-methylglutaryl-coa; 3-Hydroxy-3-methylglutaryl-coenzyme A; hmg-coa; HMG-Coenzyme A; hydroxymethylglutaroyl coenzyme a; Hydroxymethylglutaryl-CoA; Hydroxymethylglutaryl-Coenzyme A; S-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A; S-(Hydrogen 3-hydroxy-3-methylpentanedioate; S-(Hydrogen 3-hydroxy-3-methylpentanedioate) coenzyme A; S-(Hydrogen 3-hydroxy-3-methylpentanedioic acid
$$$$