Structure Database (LMSD)

Common Name
Lobophysterol B
Systematic Name
20R-hydroperoxy,11α-acetoxy-23R-methyl-ergosta-16-en-3β,5α,6β-triol
Synonyms
LM ID
LMST01031220
Formula
Exact Mass
Calculate m/z
536.371305
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Lobophytum (#2646099)
Anthozoa (#6101)
Cytotoxic polyhydroxylated steroids from the South China Sea soft coral Lobophytum sp.,
Steroids, 2019
Pubmed ID: 30513321

String Representations

InChiKey (Click to copy)
SWMBHALXDJPJLQ-LBQXSUQCSA-N
InChi (Click to copy)
InChI=1S/C31H52O7/c1-17(2)19(4)18(3)14-30(8,38-36)25-10-9-23-22-13-26(34)31(35)15-21(33)11-12-29(31,7)27(22)24(37-20(5)32)16-28(23,25)6/h10,17-19,21-24,26-27,33-36H,9,11-16H2,1-8H3/t18-,19-,21+,22+,23+,24-,26-,27-,28+,29-,30-,31+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C[C@@]3([H])[C@]4([H])CC=C([C@@](OO)(C)C[C@@H](C)[C@H](C)C(C)C)[C@@]4(C)C[C@@H](OC(C)=O)[C@]3([H])[C@@]12C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 551.67
Topological Polar Surface Area 116.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.72
Molar Refractivity 147.31

Admin

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