Structure Database (LMSD)

H H HO H H O OH
Common Name
Klyflaccisteroid C
Systematic Name
3β,7α-dihydroxy-gorgost-5-en-11-one
Synonyms
LM ID
LMST01060035
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
Sum Composition
ST 30:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

String Representations

InChiKey (Click to copy)
MKRNEKPJQDLZCD-BFWAWYCVSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-16(2)18(4)29(6)14-23(29)17(3)21-8-9-22-26-24(32)13-19-12-20(31)10-11-28(19,5)27(26)25(33)15-30(21,22)7/h13,16-18,20-24,26-27,31-32H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C)CC(=O)[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
163148381

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.60
Molar Refractivity 133.38

Admin

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