Structure Database (LMSD)

Common Name
Thujasutchin N
Systematic Name
(1R,2S,3S,4S,5R,6S)-4-(hydroxymethyl)-1,7,7-trimethyldecahydrocyclopropa[6,7]naphtho[9-b,10]oxiren-4-ol
Synonyms
LM ID
LMPR0103860003
Formula
C15H24O3
Exact Mass
Calculate m/z
252.172545
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Thujopsane sesquiterpenoids [PR010386]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thuja sutchuenensis (#307274)
Pinopsida (#58019)
Thujasutchins N and O, two new compounds from the stems and roots of Thuja sutchuenensis.,
Nat Prod Res, 2020
Pubmed ID: 33094650

String Representations

InChiKey (Click to copy)
WQZLFGCCJCAXPN-IHOPTDDCSA-N
InChi (Click to copy)
InChI=1S/C15H24O3/c1-12(2)5-4-6-13(3)10-11(18-10)14(17,8-16)9-7-15(9,12)13/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11-,13-,14+,15-/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]3C[C@]23C(C)(C)C1

Other Databases

PubChem CID
171121258

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 244.99
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.86
Molar Refractivity 69.00

Admin

Created at
26th Oct 2020
Updated at
26th Oct 2020