Structure Database (LMSD)

HO O H H OH
Systematic Name
2β,9α-Dihydroxy-5α-methoxyergosta-7, 22-diene
Synonyms
LM ID
LMST01031314
Formula
C29H48O3
Exact Mass
Calculate m/z
444.360345
Sum Composition
ST 29:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OZENNGVRVKCACI-PKKZDPMKSA-N
InChi (Click to copy)
InChI=1S/C29H48O3/c1-19(2)20(3)8-9-21(4)23-10-11-24-25-13-15-28(32-7)14-12-22(30)18-27(28,6)29(25,31)17-16-26(23,24)5/h8-9,13,19-24,30-31H,10-12,14-18H2,1-7H3/b9-8+/t20-,21+,22+,23+,24-,26+,27-,28-,29+/m0/s1
SMILES (Click to copy)
C1[C@H](O)CC[C@]2(OC)CC=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3(O)[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chloranthus multistachys (#108430)
Magnoliopsida (#3398)
Two new polyhydroxysterols produced by Fusarium solani, an endophytic fungus from Chloranthus multistachys.,
Nat Prod Res, 2016
Pubmed ID: 27000714

Other Databases

PubChem CID
139586686

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 481.91
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.15
Molar Refractivity 132.75

Admin

Created at
6th Apr 2023
Updated at
27th Apr 2023