Structure Database (LMSD)

Systematic Name
(22E,24R)-3β,5α,6β-trihydroxy-9,11-seco-ergosta-7,22-dien-9-one
Synonyms
LM ID
LMST01031186
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
Pleurotus eryngii (#5323)
Agaricomycetes (#155619)
Five undescribed steroids from Talaromyces stipitatus and their cytotoxic activities against hepatoma cell lines.,
Phytochemistry, 2021
Pubmed ID: 34087503

String Representations

InChiKey (Click to copy)
FKUSCLDRWMFGIB-XVYNIBNWSA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-8-26(6)22(19(5)10-9-18(4)17(2)3)11-12-23(26)21-15-24(30)28(32)16-20(29)13-14-27(28,7)25(21)31/h9-10,15,17-20,22-24,29-30,32H,8,11-14,16H2,1-7H3/b10-9+/t18-,19+,20-,22+,23-,24+,26+,27+,28-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C=C([C@]3([H])CC[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC)C(=O)[C@@]12C

Other Databases

PubChem CID
171118695

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 483.12
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.92
Molar Refractivity 130.47

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Created at
17th Jun 2021
Updated at
17th Jun 2021