Structure Database (LMSD)
Common Name
(25S)-7alpha-hydroxy-3-oxo-4-cholestenoyl CoA
Systematic Name
7α-hydroxy-3-oxocholest-4-en-(25S)26-oyl CoA
Synonyms
3D model of (25S)-7alpha-hydroxy-3-oxo-4-cholestenoyl CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
APRNTIKLHCDMEI-QBHUIGFPSA-N
InChi (Click to copy)
InChI=1S/C48H76N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h20,24-27,30-34,36,38-40,44,57,59-60H,7-19,21-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27+,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@H](C)C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]3[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O3)N3C=NC4C(N)=NC=NC3=4)=O)=O)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Additional pathways of sterol metabolism: Evidence from analysis of Cyp27a1-/- mouse brain and plasma.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2019
Biochim Biophys Acta Mol Cell Biol Lipids, 2019
Pubmed ID:
30471425
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
78
Rings
7
Aromatic Rings
2
Rotatable Bonds
26
Van der Waals Molecular Volume
1028.89
Topological Polar Surface Area
403.00
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
26
logP
7.76
Molar Refractivity
285.33
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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Admin
Created at
2nd Feb 2021
Updated at
7th Feb 2022