Structure Database (LMSD)

Systematic Name
2β,6β-Dihydroxy-5α-methoxyergosta-7,22-diene
Synonyms
LM ID
LMST01031313
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

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
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

String Representations

InChiKey (Click to copy)
OQELOAWIDHUNTF-VQFLSLSASA-N
InChi (Click to copy)
InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(31)29(32-7)15-12-21(30)17-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21+,23+,24-,25-,26+,27+,28+,29-/m0/s1
SMILES (Click to copy)
C1[C@H](O)CC[C@]2(OC)[C@H](O)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
139585815

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 7.01
Molar Refractivity 132.68

Admin

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