Structure Database (LMSD)

Systematic Name
Ergosta-5,25-diene-3β,20,24S,28-tetrol
Synonyms
LM ID
LMST01031259
Formula
C28H46O4
Exact Mass
Calculate m/z
446.33961
Sum Composition
ST 28:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Sinularia (#2619369)
Anthozoa (#6101)
New cytotoxic ergostane-type sterols from the Chinese soft coral Sinularia sp.,
Steroids, 2019
Pubmed ID: 31202682

String Representations

InChiKey (Click to copy)
CZCNZAJJLQJYQR-CDZSUCCGSA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-18(2)28(32,17-29)15-14-27(5,31)24-9-8-22-21-7-6-19-16-20(30)10-12-25(19,3)23(21)11-13-26(22,24)4/h6,20-24,29-32H,1,7-17H2,2-5H3/t20-,21-,22-,23-,24-,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](O)(C)CC[C@@](O)(CO)C(C)=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
171118643

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 473.40
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.90
Molar Refractivity 129.93

Admin

Created at
7th Feb 2022
Updated at
7th Feb 2022