Showing NP-Card for isobutanoyl-CoA (NP0339741)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:19:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:19:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339741 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | isobutanoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on isobutanoyl-CoA. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339741 (isobutanoyl-CoA)Mrv2104 05272301512D 53 55 0 0 0 0 999 V2000 10.6342 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3487 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7776 -12.3025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4921 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2066 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9210 -11.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6355 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6355 -13.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3500 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0644 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7789 -11.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4934 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4934 -13.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2079 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2079 -11.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9223 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5098 -13.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3348 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6368 -12.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3513 -12.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0657 -12.7150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.6532 -13.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7802 -13.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4947 -12.7150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.9072 -13.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2092 -12.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9236 -12.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6381 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7243 -11.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1112 -10.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2828 -10.1230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.0897 -10.2945 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.4758 -9.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4543 -9.3160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 26.5313 -11.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8669 -10.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9438 -12.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3918 -12.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7643 -12.1112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1768 -12.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9838 -12.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5358 -13.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3428 -13.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2809 -14.0518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4739 -14.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9218 -13.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0700 -11.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3163 -11.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0822 -12.0005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.4782 -12.0005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.0632 -11.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3487 -13.1275 0.0000 C 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 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 32 34 2 0 0 0 0 32 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 29 39 1 0 0 0 0 38 40 1 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 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 48 49 2 0 0 0 0 40 49 1 0 0 0 0 25 50 1 0 0 0 0 22 51 1 0 0 0 0 3 52 2 0 0 0 0 2 53 1 0 0 0 0 M CHG 4 33 -1 35 -1 50 -1 51 -1 M END 3D SDF for NP0339741 (isobutanoyl-CoA)
Mrv2104 05272301512D
53 55 0 0 0 0 999 V2000
10.6342 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3487 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7776 -12.3025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4921 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2066 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9210 -11.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6355 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6355 -13.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3500 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0644 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7789 -11.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4934 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4934 -13.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2079 -11.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2079 -11.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9223 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5098 -13.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3348 -11.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6368 -12.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3513 -12.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0657 -12.7150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.6532 -13.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7802 -13.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4947 -12.7150 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.9072 -13.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2092 -12.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9236 -12.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6381 -12.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7243 -11.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1112 -10.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2828 -10.1230 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.0897 -10.2945 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.4758 -9.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4543 -9.3160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
26.5313 -11.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8669 -10.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9438 -12.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3918 -12.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7643 -12.1112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.1768 -12.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9838 -12.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5358 -13.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3428 -13.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.2809 -14.0518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4739 -14.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9218 -13.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.0700 -11.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.3163 -11.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0822 -12.0005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.4782 -12.0005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.0632 -11.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3487 -13.1275 0.0000 C 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 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
32 34 2 0 0 0 0
32 35 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
29 39 1 0 0 0 0
38 40 1 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
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
41 47 1 0 0 0 0
42 48 1 0 0 0 0
48 49 2 0 0 0 0
40 49 1 0 0 0 0
25 50 1 0 0 0 0
22 51 1 0 0 0 0
3 52 2 0 0 0 0
2 53 1 0 0 0 0
M CHG 4 33 -1 35 -1 50 -1 51 -1
M END
> <DATABASE_ID>
NP0339741
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4
> <INCHI_KEY>
AEWHYWSPVRZHCT-UHFFFAOYNA-J
> <FORMULA>
C25H38N7O17P3S
> <MOLECULAR_WEIGHT>
833.59
> <EXACT_MASS>
833.127969279
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
74.40350244194063
> <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-methylpropanoyl)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>
-4.822215341431737
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9219272969883876
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557
> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844
> <JCHEM_POLAR_SURFACE_AREA>
374.94999999999993
> <JCHEM_REFRACTIVITY>
176.92260000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)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 NP0339741 (isobutanoyl-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 19.851 -22.195 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 21.184 -22.965 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.518 -22.195 0.000 0.00 0.00 C+0 HETATM 4 S UNK 0 23.852 -22.965 0.000 0.00 0.00 S+0 HETATM 5 C UNK 0 25.185 -22.195 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 26.519 -22.965 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 27.853 -22.195 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 29.186 -22.965 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 29.186 -24.505 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 30.520 -22.195 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 31.854 -22.965 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 33.187 -22.195 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 34.521 -22.965 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 34.521 -24.505 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 35.855 -22.195 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 35.855 -20.655 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 37.188 -22.965 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 36.418 -24.298 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 37.958 -21.631 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 38.522 -23.735 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 39.856 -22.965 0.000 0.00 0.00 O+0 HETATM 22 P UNK 0 41.189 -23.735 0.000 0.00 0.00 P+0 HETATM 23 O UNK 0 40.419 -25.068 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 42.523 -24.505 0.000 0.00 0.00 O+0 HETATM 25 P UNK 0 43.857 -23.735 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 44.627 -25.068 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 45.190 -22.965 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 46.524 -23.735 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 47.858 -22.965 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 48.019 -21.433 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 46.874 -20.403 0.000 0.00 0.00 O+0 HETATM 32 P UNK 0 47.194 -18.896 0.000 0.00 0.00 P+0 HETATM 33 O UNK 0 48.701 -19.216 0.000 0.00 0.00 O-1 HETATM 34 O UNK 0 45.688 -18.576 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 47.515 -17.390 0.000 0.00 0.00 O-1 HETATM 36 C UNK 0 49.525 -21.113 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 50.151 -19.706 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 50.295 -22.447 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 49.265 -23.591 0.000 0.00 0.00 O+0 HETATM 40 N UNK 0 51.827 -22.608 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 52.597 -23.941 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 54.103 -23.621 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 55.133 -24.765 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 56.640 -24.445 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 54.658 -26.230 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 53.151 -26.550 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 52.121 -25.406 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 54.264 -22.089 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 52.857 -21.463 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 43.087 -22.401 0.000 0.00 0.00 O-1 HETATM 51 O UNK 0 41.959 -22.401 0.000 0.00 0.00 O-1 HETATM 52 O UNK 0 22.518 -20.655 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 21.184 -24.505 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 53 CONECT 3 2 4 52 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 CONECT 19 17 CONECT 20 17 21 CONECT 21 20 22 CONECT 22 21 23 24 51 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 27 50 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 39 CONECT 30 29 31 36 CONECT 31 30 32 CONECT 32 31 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 CONECT 36 30 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 29 CONECT 40 38 41 49 CONECT 41 40 42 47 CONECT 42 41 43 48 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 41 CONECT 48 42 49 CONECT 49 48 40 CONECT 50 25 CONECT 51 22 CONECT 52 3 CONECT 53 2 MASTER 0 0 0 0 0 0 0 0 53 0 110 0 END SMILES for NP0339741 (isobutanoyl-CoA)CC(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 NP0339741 (isobutanoyl-CoA)InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4 3D Structure for NP0339741 (isobutanoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C25H38N7O17P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 833.5900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 833.12797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)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-methylpropanoyl)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 | CC(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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AEWHYWSPVRZHCT-UHFFFAOYNA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
