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
Formula
C27H48O9S
Exact Mass
Calculate m/z
548.301907
Sum Composition
ST 27:0;O6;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

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

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]

Other Databases

PubChem CID
171120570

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