Structure Database (LMSD)

Common Name
3beta-Acetoxy-4-oplopanone
Systematic Name
Synonyms
LM ID
LMPR0103350001
Formula
C17H28O4
Exact Mass
Calculate m/z
296.19876
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pallenis spinosa (#73981)
Magnoliopsida (#3398)
Natural sesquiterpenoids,
Nat Prod Rep, 1999

String Representations

InChiKey (Click to copy)
YNNDVHBDEXCUNO-QIPOYEBXSA-N
InChi (Click to copy)
InChI=1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3/t12-,13+,14-,15?,16-,17+/m0/s1
SMILES (Click to copy)
[C@@]12([H])C(C(C)=O)[C@@H](OC(=O)C)C[C@@]1([H])[C@@](O)(C)CC[C@H]2C(C)C

Other Databases

CHEBI ID
184940
PubChem CID
42608151

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 307.82
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.15
Molar Refractivity 80.53

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Updated at
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