COENZYME A

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SAA04E81UX
EPA CompTox DTXSID9048302

Structure

InChI Key RGJOEKWQDUBAIZ-DRCCLKDXSA-N
Smiles CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H36N7O16P3S
Molecular Weight 767.12
AlogP 0.02
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 18.0
Polar Surface Area 353.54
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 85-61-0
NORMAN SUSDAT
FDA SRS SAA04E81UX
CONTENTS