Structure Database (LMSD)

Common Name
Klyflaccisteroid M
Systematic Name
Ergosta-5-en-3β,7β,22S-triol
Synonyms
LM ID
LMST01060043
Status
Active
Exact Mass
Calculate m/z
432.360345
Formula
C28H48O3
Abbrev
ST 28:1;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
DZOQLATUWUKTGC-PENQLLSASA-N
InChi (Click to copy)
InChI=1S/C28H48O3/c1-16(2)17(3)13-24(30)18(4)21-7-8-22-26-23(10-12-28(21,22)6)27(5)11-9-20(29)14-19(27)15-25(26)31/h15-18,20-26,29-31H,7-14H2,1-6H3/t17-,18-,20-,21+,22-,23-,24-,25-,26-,27-,28+/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](O)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)
Klyflaccisteroids K-M, bioactive steroidal derivatives from a soft coral Klyxum flaccidum.,
Bioorg Med Chem Lett, 2017
Pubmed ID: 28159416

Other Databases

PubChem CID
137637693

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 467.25
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.44
Molar Refractivity 127.92

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