Structure Database (LMSD)

O H H H H OH HO
Common Name
Ximaosteroid F
Systematic Name
20R,22R-dihydroxy-5α-campesta-1,4-dien-3-one
Synonyms
LM ID
LMST01010504
Formula
C27H42O3
Exact Mass
Calculate m/z
414.313395
Sum Composition
ST 27:3;O3
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)
ZZMRDTYTBABIOX-ITWQDKSZSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h12,14,16-17,20-24,29-30H,6-11,13,15H2,1-5H3/t20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@](O)([C@H](O)CCC(C)C)C)([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Sinularia (#2619369)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

Other Databases

PubChem CID
163116468

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 444.67
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.03
Molar Refractivity 121.83

Admin

Created at
8th Feb 2022
Updated at
8th Feb 2022