Substrate Report for: 3HB-CoA
3HB-CoA | Type | CoA |
| | Aminopurin |
| Other_Name (11) |
| Chemical_Nomenclature | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate |
| Formula | C25H42N7O18P3S |
| CAS_number | 2871-66-1 |
| MW | 853.6 |
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| Paper (6) |
| Gene_locus | ralso-PHBC |
| | alceu-phbc |
| | chrvi-phbc |
| CID | 644065 |
| Family | PHA_synth_I |
| | PHA_synth_III_C |
| InChIKey | QHHKKMYHDBRONY-RMNRSTNRSA-N |
| CanonicalSMILES | CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O |
| InChI | InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1 |
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