Structure Database (LMSD)

H HO H H O H H
Systematic Name
23R-methoxycholest-5,24-dien-3β-ol
Synonyms
LM ID
LMST01010412
Formula
C28H46O2
Exact Mass
Calculate m/z
414.34978
Sum Composition
ST 28:2;O2
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)
AOLZZVBUHJCETR-AJKJBRKTSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-18(2)15-22(30-6)16-19(3)24-9-10-25-23-8-7-20-17-21(29)11-13-27(20,4)26(23)12-14-28(24,25)5/h7,15,19,21-26,29H,8-14,16-17H2,1-6H3/t19-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C[C@@H](OC)/C=C(\C)/C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cryptosula pallasiana (#558755)
Gymnolaemata (#10206)
New Cytotoxic Secondary Metabolites from Marine Bryozoan Cryptosula pallasiana.,
Mar Drugs, 2017
Pubmed ID: 28406457

Other Databases

PubChem CID
163118170

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 455.82
Topological Polar Surface Area 29.46
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.51
Molar Refractivity 126.23

Admin

Created at
26th Oct 2020
Updated at
26th Oct 2020