Structure Database (LMSD)

Common Name
Lamellosterol C
Systematic Name
24-methyl-3α,7α,8β-trihydroxy-5α-cholest-22E-ene-26-sulfate
Synonyms
LM ID
LMST05020062
Status
Active
Exact Mass
Calculate m/z
528.312077
Formula
Abbrev


Download as...
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)
WBNUFLZYIPASAS-YGXGWDJCSA-N
InChi (Click to copy)
InChI=1S/C28H48O7S/c1-17(19(3)16-35-36(32,33)34)6-7-18(2)22-8-9-23-27(22,5)13-11-24-26(4)12-10-21(29)14-20(26)15-25(30)28(23,24)31/h6-7,17-25,29-31H,8-16H2,1-5H3,(H,32,33,34)/b7-6+/t17?,18-,19?,20-,21-,22-,23-,24-,25-,26+,27-,28-/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@]2([H])C[C@@H](O)[C@@]3(O)[C@]4([H])CC[C@]([H])([C@H](C)/C=C/C(C)C(C)COS(=O)(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Reference
Anti-prion and alpha-Synuclein Aggregation Inhibitory Sterols from the Sponge Lamellodysidea cf. chlorea.
J Nat Prod, 2020
DOI: 10.1021/acs.jnatprod.0c01168
PMID: 33269586

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lamellodysidea chlorea (#279620)
Demospongiae (#6042)
Anti-prion and alpha-Synuclein Aggregation Inhibitory Sterols from the Sponge Lamellodysidea cf. chlorea,
J Nat Prod, 2020
Pubmed ID: 33269586

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 520.92
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.77
Molar Refractivity 140.14

Admin

Created at
7th Dec 2020
Updated at
7th Dec 2020