Structure Database (LMSD)

Common Name
Craiobiotoxin IX
Systematic Name
2,3-epoxy-5β,6β,10α,13β,16α-pentahydroxy-grayanane
Synonyms
LM ID
LMPR0104180008
Formula
C20H32O6
Exact Mass
Calculate m/z
368.219891
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Leucothol and grayanotoxane diterpenoids [PR010418]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhododendron decorum (#344754)
Magnoliopsida (#3398)
A new grayanane diterpenoid from Rhododendron decorum.,
Fitoterapia, 2008
Pubmed ID: 18634858

String Representations

InChiKey (Click to copy)
OLAASNFHOFRKFK-VJLQSSEQSA-N
InChi (Click to copy)
InChI=1S/C20H32O6/c1-15(2)14-12(26-14)13-17(4,23)10-5-6-19(24)9-18(10,8-16(19,3)22)7-11(21)20(13,15)25/h10-14,21-25H,5-9H2,1-4H3/t10-,11+,12-,13-,14-,16+,17+,18+,19-,20+/m0/s1
SMILES (Click to copy)
[C@@]12(O)[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C([C@H]5O[C@H]5[C@@]4([H])[C@](C)(O)[C@]3([H])CC1)(C)C)C2

Other Databases

PubChem CID
145956616

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 345.50
Topological Polar Surface Area 113.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 2.33
Molar Refractivity 95.68

Admin

Created at
20th Jun 2025
Updated at
31st Oct 2025