Structure Database (LMSD)

Common Name
selina-4(14),7,11-trien-9-ol
Systematic Name
Synonyms
LM ID
LMPR0103190016
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
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]
Eudesmane sesquiterpenoids [PR010319]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Atractylodes macrocephala (#265785)
Magnoliopsida (#3398)
Two new sesquiterpenes from the rhizomes of Atractylodes macrocephala and their biological activities.,
Nat Prod Res, 2021
Pubmed ID: 33401972

String Representations

InChiKey (Click to copy)
KRNXIPWHTVMPKI-ZNMIVQPWSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h9,13-14,16H,1,3,5-8H2,2,4H3/t13-,14+,15-/m0/s1
SMILES (Click to copy)
C1(C[C@]2(C(CCC[C@@]2([C@H](O)C=1)C)=C)[H])C(=C)C

Other Databases

PubChem CID
171121099

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 244.21
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 3.90
Molar Refractivity 68.62

Admin

Created at
8th Jan 2021
Updated at
8th Jan 2021