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
Formula
Exact Mass
Calculate m/z
1137.366014
Status
Active

Classification

Reactions

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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

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

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

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

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