Structure Database (LMSD)
Common Name
3-Oxo-delta4-chenodeoxycholyl-CoA
Systematic Name
7α-Hydroxy-3-oxochol-4-en-24-oyl CoA
Synonyms
3D model of 3-Oxo-delta4-chenodeoxycholyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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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References
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
Admin
Created at
26th Jan 2021
Updated at
26th Jan 2021