Structure Database (LMSD)

H H HO H OH
Common Name
Klyflaccisteroid A
Systematic Name
23R-Methyl-ergosta-5,20(21)-diene-3β,17α-diol
Synonyms
LM ID
LMST01031223
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
PBQVTPLZCQBCFN-STJZTYAPSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-18(2)21(5)19(3)16-20(4)29(31)15-12-26-24-9-8-22-17-23(30)10-13-27(22,6)25(24)11-14-28(26,29)7/h8,18-19,21,23-26,30-31H,4,9-17H2,1-3,5-7H3/t19-,21-,23+,24-,25+,26+,27+,28+,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=C)C[C@@H](C)[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum (#1382569)
Anthozoa (#6101)
New bioactive steroids from the soft coral Klyxum flaccidum,
RSC Advances, 2015

Other Databases

PubChem CID
163112165

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 473.12
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 130.61

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Created at
25th Oct 2021
Updated at
25th Oct 2021