Structure Database (LMSD)

Common Name
Ergosta-4,6,8(14),22E-tetraen-3-one
Systematic Name
Ergosta-4,6,8(14),22E-tetraen-3-one
Synonyms
LM ID
LMST01031176
Formula
C28H40O
Exact Mass
Calculate m/z
392.307915
Sum Composition
ST 28:5;O
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
Triangularia longicaudata (#2587414)
Sordariomycetes (#147550)
Six immunosuppressive features from an ascomycete, Zopfiella longicaudata, found in a screening study monitored by immunomodulatory activity.,
Chem Pharm Bull (Tokyo), 2004
Pubmed ID: 15305003

String Representations

InChiKey (Click to copy)
OIMXTYUHMBQQJM-TWUMTVRRSA-N
InChi (Click to copy)
InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19?,20-,24-,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(C)C(C)C)CCC4=C3C=CC2=CC(=O)C1

Other Databases

CHEBI ID
69431
PubChem CID
56676695

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 439.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.46
Molar Refractivity 122.46

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Created at
19th Apr 2021
Updated at
19th Apr 2021