S-SUCCINOYLCOENZYME A

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BSI27HW5EQ
EPA CompTox DTXSID40975809

Structure

InChI Key VNOYUJKHFWYWIR-ITIYDSSPSA-N
Smiles CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O
InChI
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H40N7O19P3S
Molecular Weight 867.13
AlogP 0.21
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 22.0
Polar Surface Area 407.91
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 604-98-8
NORMAN SUSDAT
FDA SRS BSI27HW5EQ
PubChem 92133
ChemSpider 83179.0
CONTENTS