Structure Database (LMSD)

Common Name
3-Oxo-delta4-chenodeoxycholyl-CoA
Systematic Name
7α-Hydroxy-3-oxochol-4-en-24-oyl CoA
Synonyms
LM ID
LMST04010462
Status
Active
Exact Mass
Calculate m/z
1137.366014
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WTSQHJYZDLRRNB-WZRVWTAJSA-N
InChi (Click to copy)
InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](CCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)([H])C)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C1

References

Reference
Oxysterols as lipid mediators: Their biosynthetic genes, enzymes and metabolites.
Prostaglandins Other Lipid Mediat, 2020
DOI: 10.1016/j.prostaglandins.2019.106381
PMID: 31698146

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Oxysterols as lipid mediators: Their biosynthetic genes, enzymes and metabolites.,
Prostaglandins Other Lipid Mediat, 2020
Pubmed ID: 31698146

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 7
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 976.99
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 26
logP 6.74
Molar Refractivity 271.55

Admin

Created at
26th Jan 2021
Updated at
26th Jan 2021