Structure Database (LMSD)

Common Name
Herbertenolide
Systematic Name
Synonyms
LM ID
LMPR0103160006
Formula
C15H18O2
Exact Mass
Calculate m/z
230.13068
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]
Herbertane sesquiterpenoids [PR010316]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Herbertus sakuraii (#280633)
Jungermanniopsida (#186771)
Herbertane-type sesquiterpenoids from the liverwort Herbertus sakuraii.,
Phytochemistry, 2000
Pubmed ID: 11142851

String Representations

InChiKey (Click to copy)
AJPFVAMFLSGCAO-HUUCEWRRSA-N
InChi (Click to copy)
InChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)14(2)7-4-8-15(14,3)13(16)17-12/h5-6,9H,4,7-8H2,1-3H3/t14-,15-/m1/s1
SMILES (Click to copy)
C1=CC(C)=CC2[C@@]3(C)CCC[C@]3(C)C(OC1=2)=O

Other Databases

PubChem CID
15276377

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 227.10
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.36
Molar Refractivity 66.12

Admin

Created at
8th Dec 2020
Updated at
8th Dec 2020