Structure Database (LMSD)

Systematic Name
7α,24R-Dihydroxy-3-oxocholest-4-en-(25R)26-oyl-CoA
Synonyms
LM ID
LMST04030256
Status
Active
Exact Mass
Calculate m/z
1195.407879
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)
IPIPDCALAORYQI-RBHDQGRHSA-N
InChi (Click to copy)
InChI=1S/C48H76N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h19,23-26,29-34,36,38-40,44,57-58,60-61H,7-18,20-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,29-,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@@H](O)[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

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 79
Rings 7
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 1037.68
Topological Polar Surface Area 423.23
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 27
logP 7.02
Molar Refractivity 287.23

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