Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51817
Common Name:	Chenodeoxycholoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms:	chenodeoxycholoyl-coenzyme A [PubChem Synonyms]
Exact Mass:	1141.3973 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C45H74N7O19P3S
InChIKey:	IIWDDMINEZBCTG-RUAADODMSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11966205
CHEBI ID:	28701
HMDB ID:	HMDB0006292
MetaCyc ID:	CPD-10556
Plant Metabolite Hub(Pmhub):	MS000018664

Calculated physicochemical properties (?):

Heavy Atoms:	75
Rings:	7
Aromatic Rings:	2
Rotatable Bonds:	24
van der Waals Molecular volume:	982.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	406.16 Å2 molecule-1
Hydrogen Bond Donors:	11
Hydrogen Bond Acceptors:	23
logP:	6.90
Molar Refractivity:	273.08
Fraction sp3 Carbons:	0.82
sp3 Carbons:	37

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y