Structure Database (LMSD)

Common Name
Calvatianone
Systematic Name
Synonyms
LM ID
LMST01031214
Formula
C28H42O4
Exact Mass
Calculate m/z
442.30831
Sum Composition
ST 28:4;O4
Status
Curated
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
Calvatia (#68761)
Agaricomycetes (#155619)
Calvatianone, a Sterol Possessing a 6/5/6/5-Fused Ring System with a Contracted Tetrahydrofuran B-Ring, from the Fruiting Bodies of Calvatia nipponica.,
J Nat Prod, 2020
Pubmed ID: 32940037

String Representations

InChiKey (Click to copy)
PIWJMZVMDHMDSK-AXPXSSQCSA-N
InChi (Click to copy)
InChI=1S/C28H42O4/c1-17(2)18(3)8-9-19(4)21-10-11-22-26(21,5)15-13-23-27(6)14-12-20(29)16-24(27)32-28(22,23)25(30)31-7/h8-9,16-19,21-23H,10-15H2,1-7H3/b9-8+/t18-,19+,21+,22+,23+,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2O[C@]3(C(OC)=O)[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
171119432

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 468.12
Topological Polar Surface Area 54.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 6.39
Molar Refractivity 126.13

Admin

Created at
3rd Aug 2021
Updated at
3rd Aug 2021