Structure Database (LMSD)

H O OH OH H OH H OH OH
Common Name
Palythone A
Systematic Name
4α,14α,20R,22R,25-pentahydroxy-5β-cholesta-7-en-6-one
Synonyms
LM ID
LMST01010575
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 27:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
RGQVZPRFMDWMFZ-YMJCLNJISA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-23(2,31)12-10-21(30)26(5,32)20-9-14-27(33)17-15-19(29)22-18(28)7-6-11-24(22,3)16(17)8-13-25(20,27)4/h15-16,18,20-22,28,30-33H,6-14H2,1-5H3/t16-,18+,20-,21+,22-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1CC[C@@H](O)[C@@]2([H])C(=O)C=C3[C@]([H])(CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(O)(C)C)C)[C@]21C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Palythoa mutuki (#417481)
Anthozoa (#6101)
Anti-Dengue Virus Constituents from Formosan Zoanthid Palythoa mutuki.,
Mar Drugs, 2016
Pubmed ID: 27517937

Other Databases

PubChem CID
138453972

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 127.77

Admin

Created at
5th Jun 2023
Updated at
5th Jun 2023