Structure Database (LMSD)

Common Name
Klyflaccisteroid B
Systematic Name
23R-Methyl-ergosta-5,17(20)-diene-3β,16β-diol
Synonyms
LM ID
LMST01031224
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
Status
Curated
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
Klyxum flaccidum (#1382569)
Anthozoa (#6101)
New bioactive steroids from the soft coral Klyxum flaccidum,
RSC Advances, 2015

String Representations

InChiKey (Click to copy)
XRJWUIKTBDJYJM-ZNJJFGTESA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-17(2)20(5)18(3)14-19(4)27-26(31)16-25-23-9-8-21-15-22(30)10-12-28(21,6)24(23)11-13-29(25,27)7/h8,17-18,20,22-26,30-31H,9-16H2,1-7H3/b27-19+/t18-,20-,22+,23-,24+,25+,26+,28+,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])C[C@H](O)/C(=C(/C)\C[C@@H](C)[C@H](C)C(C)C)/[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
163115452

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 4
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