Structure Database (LMSD)

Systematic Name
7α-Hydroxy-3-oxocholest-4,24(E)-dien-26-oyl-CoA
Synonyms
LM ID
LMST04030258
Status
Active
Exact Mass
Calculate m/z
1177.397314
Formula


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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)
KFKKPWDBCOCTSD-APUQYHMQSA-N
InChi (Click to copy)
InChI=1S/C48H74N7O19P3S/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/h9,20,24-26,30-34,36,38-40,44,57,59-60H,7-8,10-19,21-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,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])CC/C=C(\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

Reference
Identification of 7α,24-dihydroxy-3-oxocholest-4-en-26-oic and 7α,25-dihydroxy-3-oxocholest-4-en-26-oic acids in human cerebrospinal fluid and plasma.
Biochimie, 2018
DOI: 10.1016/j.biochi.2018.06.020
PMID: 29960034

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Identification of 7α,24-dihydroxy-3-oxocholest-4-en-26-oic and 7α,25-dihydroxy-3-oxocholest-4-en-26-oic acids in human cerebrospinal fluid and plasma.,
Biochimie, 2018
Pubmed ID: 29960034

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 7
Aromatic Rings 2
Rotatable Bonds 25
Van der Waals Molecular Volume 1026.25
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 26
logP 7.68
Molar Refractivity 285.30

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Created at
2nd Feb 2021
Updated at
2nd Feb 2021