S-(HYDROGEN 3-HYDROXY-3-METHYLGLUTARYL)COENZYME A

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key CABVTRNMFUVUDM-UHFFFAOYSA-N
Smiles CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChI
InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44N7O20P3S1
Molecular Weight 911.16
AlogP -0.04
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 23.0
Polar Surface Area 428.14
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 1553-55-5
NORMAN SUSDAT
CONTENTS