Structure Database (LMSD)

Common Name
Subergorgiaol K
Systematic Name
3,8β-9,10-seco-1,3,5(10),24(28)-ergostatetraen-9-one
Synonyms
LM ID
LMST03010076
Formula
C28H42O3
Exact Mass
Calculate m/z
426.313395
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

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)
KNWLQKKZELDUOA-OPRDABELSA-N
InChi (Click to copy)
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-21(5)24-11-12-25-27(24,6)15-14-26(30)28(25,31)16-13-22-17-23(29)10-9-20(22)4/h9-10,17-18,21,24-25,29,31H,3,7-8,11-16H2,1-2,4-6H3/t21-,24-,25-,27-,28-/m1/s1
SMILES (Click to copy)
C1=C(C)C(CC[C@@]2(O)[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC2=O)[C@]([H])(C)CCC(=C)C(C)C)=CC(O)=C1

Other Databases

PubChem CID
101909952

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 458.15
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.67
Molar Refractivity 127.56

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Created at
16th Feb 2022
Updated at
16th Feb 2022