methylmalonyl-CoA   Click here for help

GtoPdb Ligand ID: 5223

2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 25
Hydrogen bond donors 10
Rotatable bonds 24
Topological polar surface area 455.66
Molecular weight 867.13
XLogP -6.08
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C(NCCSC(=O)C(C(=O)O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric SMILES O=C(NCCSC(=O)C(C(=O)O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1
InChI Key MZFOKIKEPGUZEN-FBMOWMAESA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
3-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid
Database Links Click here for help
CAS Registry No. 1264-45-5
ChEBI CHEBI:16625
GtoPdb PubChem SID 178101908
PubChem CID 123909
Search Google for chemical match using the InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-N
Search Google for chemicals with the same backbone MZFOKIKEPGUZEN
Search UniChem for chemical match using the InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-N
Search UniChem for chemicals with the same backbone MZFOKIKEPGUZEN
Wikipedia Methylmalonyl-CoA