Showing NP-Card for 2-methylbutanoyl-CoA (NP0339690)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:04:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:04:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339690 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 2-methylbutanoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339690 (2-methylbutanoyl-CoA)Mrv2104 05272301362D 54 56 0 0 0 0 999 V2000 17.6876 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4021 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1165 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1165 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8310 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8310 5.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5455 4.1186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.2599 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9744 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6889 4.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4034 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4034 3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1178 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8323 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5468 4.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2612 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9757 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9757 5.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6902 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4047 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1191 4.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8336 3.7061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.4211 2.9916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 30.2461 4.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5481 3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2625 3.7061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.6750 2.9916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 30.8500 4.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 4.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6915 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4060 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4922 4.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2992 5.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7117 4.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5321 4.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0842 4.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8378 4.5874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7516 3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3036 3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0487 2.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2417 2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6897 2.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9446 3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1106 3.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1596 3.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6347 5.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8791 5.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0506 6.2981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.8576 6.1265 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 32.2437 6.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2221 7.1050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 27.2777 3.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1027 4.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2612 3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 38 43 2 0 0 0 0 35 43 1 0 0 0 0 39 44 1 0 0 0 0 34 45 1 0 0 0 0 31 45 1 0 0 0 0 33 46 1 0 0 0 0 32 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 16 54 2 0 0 0 0 M CHG 4 23 -1 27 -1 49 -1 51 -1 M END 3D SDF for NP0339690 (2-methylbutanoyl-CoA)
Mrv2104 05272301362D
54 56 0 0 0 0 999 V2000
17.6876 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4021 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1165 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1165 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8310 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8310 5.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5455 4.1186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.2599 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9744 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6889 4.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4034 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4034 3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1178 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8323 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5468 4.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2612 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9757 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9757 5.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6902 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4047 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1191 4.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8336 3.7061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.4211 2.9916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.2461 4.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.5481 3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2625 3.7061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.6750 2.9916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.8500 4.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9770 4.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6915 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4060 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4922 4.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2992 5.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7117 4.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5321 4.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.0842 4.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8378 4.5874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.7516 3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3036 3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0487 2.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.2417 2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6897 2.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9446 3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1106 3.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.1596 3.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.6347 5.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8791 5.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0506 6.2981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.8576 6.1265 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
32.2437 6.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.2221 7.1050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
27.2777 3.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1027 4.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2612 3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
38 43 2 0 0 0 0
35 43 1 0 0 0 0
39 44 1 0 0 0 0
34 45 1 0 0 0 0
31 45 1 0 0 0 0
33 46 1 0 0 0 0
32 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
48 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
16 54 2 0 0 0 0
M CHG 4 23 -1 27 -1 49 -1 51 -1
M END
> <DATABASE_ID>
NP0339690
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4
> <INCHI_KEY>
LYNVNYDEQMMNMZ-UHFFFAOYNA-J
> <FORMULA>
C26H40N7O17P3S
> <MOLECULAR_WEIGHT>
847.62
> <EXACT_MASS>
847.143619344
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
76.90602806986843
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
> <JCHEM_LOGP>
-4.377646676431738
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9219272969883877
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629554
> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844
> <JCHEM_POLAR_SURFACE_AREA>
374.95
> <JCHEM_REFRACTIVITY>
181.52360000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339690 (2-methylbutanoyl-CoA)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 33.017 7.688 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 34.351 8.458 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 35.684 7.688 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 35.684 6.148 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 37.018 8.458 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 37.018 9.998 0.000 0.00 0.00 O+0 HETATM 7 S UNK 0 38.352 7.688 0.000 0.00 0.00 S+0 HETATM 8 C UNK 0 39.685 8.458 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 41.019 7.688 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 42.353 8.458 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 43.686 7.688 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 43.686 6.148 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 45.020 8.458 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 46.354 7.688 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 47.687 8.458 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 49.021 7.688 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 50.355 8.458 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 50.355 9.998 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 51.688 7.688 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 53.022 6.918 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 54.356 7.688 0.000 0.00 0.00 O+0 HETATM 22 P UNK 0 55.689 6.918 0.000 0.00 0.00 P+0 HETATM 23 O UNK 0 54.919 5.584 0.000 0.00 0.00 O-1 HETATM 24 O UNK 0 56.459 8.252 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 57.023 6.148 0.000 0.00 0.00 O+0 HETATM 26 P UNK 0 58.357 6.918 0.000 0.00 0.00 P+0 HETATM 27 O UNK 0 59.127 5.584 0.000 0.00 0.00 O-1 HETATM 28 O UNK 0 57.587 8.252 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 59.690 7.688 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 61.024 6.918 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 62.358 7.688 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 62.519 9.220 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 64.025 9.540 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 64.795 8.206 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 66.327 8.045 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 67.357 9.190 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 68.764 8.563 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 68.603 7.032 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 69.633 5.887 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 69.158 4.423 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 67.651 4.102 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 66.621 5.247 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 67.097 6.711 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 71.140 6.207 0.000 0.00 0.00 N+0 HETATM 45 O UNK 0 63.765 7.062 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 64.651 10.947 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 61.374 10.250 0.000 0.00 0.00 O+0 HETATM 48 P UNK 0 61.694 11.756 0.000 0.00 0.00 P+0 HETATM 49 O UNK 0 63.201 11.436 0.000 0.00 0.00 O-1 HETATM 50 O UNK 0 60.188 12.077 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 62.015 13.263 0.000 0.00 0.00 O-1 HETATM 52 C UNK 0 50.918 6.354 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 52.458 9.022 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 49.021 6.148 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 54 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 52 53 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 CONECT 30 29 31 CONECT 31 30 32 45 CONECT 32 31 33 47 CONECT 33 32 34 46 CONECT 34 33 35 45 CONECT 35 34 36 43 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 38 35 CONECT 44 39 CONECT 45 34 31 CONECT 46 33 CONECT 47 32 48 CONECT 48 47 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 CONECT 52 19 CONECT 53 19 CONECT 54 16 MASTER 0 0 0 0 0 0 0 0 54 0 112 0 END SMILES for NP0339690 (2-methylbutanoyl-CoA)CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N INCHI for NP0339690 (2-methylbutanoyl-CoA)InChI=1/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4 3D Structure for NP0339690 (2-methylbutanoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H40N7O17P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 847.6200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 847.14362 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LYNVNYDEQMMNMZ-UHFFFAOYNA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
