Structure Database (LMSD)

O O O O H O O O HO Cl HO
Common Name
Brianthein X
Systematic Name
9β,12α-diacetoxy-6α-chloro-13α,14α-epoxy-2-hydroxy-3,5(16)-briaradiene-18,7-olide
Synonyms
LM ID
LMPR0104230002
Formula
C24H31O9Cl
Exact Mass
Calculate m/z
498.165663
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Briarane diterpenoids [PR010423]

String Representations

InChiKey (Click to copy)
SQFDHRRACIGPRZ-FQVMMOEUSA-N
InChi (Click to copy)
InChI=1S/C24H31ClO9/c1-9-7-8-14(28)23(6)15(10(2)17(31-12(4)26)18-21(23)33-18)19(32-13(5)27)24(30)11(3)22(29)34-20(24)16(9)25/h7-8,10-11,14-21,28,30H,1H2,2-6H3/b8-7-/t10-,11+,14+,15-,16+,17+,18+,19+,20+,21+,23-,24-/m1/s1
SMILES (Click to copy)
[C@@H]12O[C@@H]1[C@@]1(C)[C@@]([H])([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)C=C[C@@H]1O)[C@@H](C)[C@@H]2OC(=O)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Briareum asbestinum (#86543)
Anthozoa (#6101)
Crystal and molecular structure of brianthein X,
J Cryst Spect Res, 1986

Other Databases

PubChem CID
21669868

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 455.44
Topological Polar Surface Area 133.96
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 3.57
Molar Refractivity 122.55

Admin

Created at
-
Updated at
11th Dec 2023