Structure Database (LMSD)

HO H OH H H OH O H
Systematic Name
6β,19-epoxycholestan-3α,5α,22S-triol
Synonyms
LM ID
LMST01010506
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Sum Composition
ST 27:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
CZJSSWZFNKTXGS-BNZSEDGUSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3/t17-,18+,19-,20+,21-,22-,23-,24+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1[C@]23CO[C@H](C[C@@]4([H])[C@]5([H])CC[C@@]([H])([C@@]5(C)CC[C@@]42[H])[C@H](C)[C@@H](O)CCC(C)C)[C@@]3(O)C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pinnigorgia (#308461)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

Other Databases

PubChem CID
163108080

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 449.02
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.97
Molar Refractivity 123.91

Admin

Created at
14th Feb 2022
Updated at
14th Feb 2022