Structure Database (LMSD)

H HO H O OH OH H
Common Name
Klyflaccisteroid L
Systematic Name
Synonyms
LM ID
LMST01060042
Formula
C29H48O4
Exact Mass
Calculate m/z
460.35526
Sum Composition
ST 29:2;O4
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)
YAZCUSQPIROPMP-JTVWJQKOSA-N
InChi (Click to copy)
InChI=1S/C29H48O4/c1-16(2)18(4)26(5)14-23(26)17(3)21-8-9-22-25-24(31)13-19-12-20(30)10-11-28(19,7)29(25,32)33-15-27(21,22)6/h13,16-18,20-25,30-32H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,24+,25+,26+,27+,28-,29-/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)CO[C@]3(O)[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum (#1382569)
Anthozoa (#6101)
Klyflaccisteroids K-M, bioactive steroidal derivatives from a soft coral Klyxum flaccidum.,
Bioorg Med Chem Lett, 2017
Pubmed ID: 28159416

Other Databases

PubChem CID
137642282

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 480.98
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.30
Molar Refractivity 132.17

Admin

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