Structure Database (LMSD)

Common Name
Microdiscusol G
Systematic Name
24S-methyl-3β,5α,6β,15α,16β-pentahydroxy-colestane 28-sulfate
Synonyms
  • 24S-methyl-5alpha-cholestane-3beta,5,6beta,15alpha,16beta-pentaol-28-yl sulfate
LM ID
LMST05020059
Status
Active
Exact Mass
Calculate m/z
548.301907
Formula
C27H48O9S
Abbrev
ST 27:0;O6;S
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

String Representations

InChiKey (Click to copy)
XGCDWALUXRJYCP-JJFZKVPHSA-N
InChi (Click to copy)
InChI=1S/C27H48O9S/c1-14(2)19(36-37(33,34)35)7-6-15(3)21-23(30)24(31)22-17-12-20(29)27(32)13-16(28)8-11-26(27,5)18(17)9-10-25(21,22)4/h14-24,28-32H,6-13H2,1-5H3,(H,33,34,35)/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CC[C@H](OS(O)(=O)=O)C(C)C)C)[C@@H](O)[C@H](O)[C@]13[H]

References

Reference
Polar steroid compounds from the Arctic starfish Asterias microdiscus and their cytotoxic properties against normal and tumor cells in vitro.
Nat Prod Res, 2020
DOI: 10.1080/14786419.2020.1834551
PMID: 33084411

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asterias (#7601)
Asteroidea (#7588)
Polar steroid compounds from the Arctic starfish Asterias microdiscus and their cytotoxic properties against normal and tumor cells in vitro.,
Nat Prod Res, 2020
Pubmed ID: 33084411

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 523.84
Topological Polar Surface Area 164.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 5.26
Molar Refractivity 139.49

Admin

Created at
22nd Oct 2020
Updated at
22nd Oct 2020