CAS Registry Number®
85-61-0
CAS Name
Coenzyme A
Molecular Formula
C21H36N7O16P3S
Molecular Mass
767.53
Other Names and Identifiers
InChI
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKey
InChIKey=RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCS)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Canonical SMILES
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O
Other Names for this Substance
- Coenzyme A
- CoA
- CoA-SH
- Reduced CoA
- Thiol-CoA
- Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester, (R)-
- D-Coenzyme A
- Coenzyme ASH
- Aluzime
- Coalip
- Lucina
- Adenosine 5′-(trihydrogen diphosphate) 3′-(dihydrogen phosphate) P′-[(R)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester
- MeSH ID: D003065
Deleted or Replaced CAS Registry Numbers
153-46-8, 4151-41-1, 16541-21-2
