Structure Database (LMSD)
Systematic Name
7α,24S-dihydroxy-3-oxocholest-4-en-(25S)26-oic acid
Synonyms
LM ID
LMST04030260
Formula
Exact Mass
Calculate m/z
446.303225
Sum Composition
Status
Active
3D model of
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)
JZZVPWQJIWZQQG-PEEBXKHNSA-N
InChi (Click to copy)
InChI=1S/C27H42O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h13,15-16,19-24,29-30H,5-12,14H2,1-4H3,(H,31,32)/t15-,16+,19-,20+,21+,22+,23-,24+,26+,27-/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(=O)O)CC[C@@]21[H])[H]
References
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
Biochimie, 2018
Pubmed ID:
29960034
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
462.25
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.18
Molar Refractivity
123.82
Admin
Created at
2nd Feb 2021
Updated at
2nd Feb 2021