Structure Database (LMSD)

Common Name
Subergosterone B
Systematic Name
9α-hydroxy-5α-ergosta-1,24(28)-dien-3-one
Synonyms
LM ID
LMST01031264
Formula
C28H44O2
Exact Mass
Calculate m/z
412.33413
Sum Composition
ST 28:3;O2
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
Subergorgia rubra (#1440973)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)
JECLCUZUUNIURF-KSTYDHONSA-N
InChi (Click to copy)
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h13-14,18,20-21,23-25,30H,3,7-12,15-17H2,1-2,4-6H3/t20-,21+,23-,24+,25+,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1=CC(=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@H](CCC(=C)C(C)C)C)([H])[C@@]4(C)CC[C@]3(O)[C@@]12C

Other Databases

PubChem CID
163110000

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 453.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.02
Molar Refractivity 124.48

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Created at
8th Feb 2022
Updated at
8th Feb 2022