Structure Database (LMSD)

Common Name
(-)-4-Acoren-3-one
Systematic Name
Synonyms
LM ID
LMPR0103660001
Formula
C15H24O
Exact Mass
Calculate m/z
220.182715
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]
Acorane sesquiterpenoids [PR010366]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chrysopogon zizanioides (#167337)
Magnoliopsida (#3398)
Natural sesquiterpenoids.,
Nat Prod Rep, 2001
Pubmed ID: 11820763

String Representations

InChiKey (Click to copy)
HBTHUBMUAHAWBC-YDHLFZDLSA-N
InChi (Click to copy)
InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1
SMILES (Click to copy)
C1(=O)C(C)=CC[C@@]2([C@@H](C)CC[C@H]2C(C)C)C1

Other Databases

CHEBI ID
68151
PubChem CID
12480741

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 246.85
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.98
Molar Refractivity 67.16

Admin

Created at
-
Updated at
23rd Jul 2021