Structure Database (LMSD)

Common Name
alpha-herbertenol
Systematic Name
Synonyms
LM ID
LMPR0103160009
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]
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)
OJURUWLXPJSRPZ-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-11-6-7-13(16)12(10-11)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3/t15-/m1/s1
SMILES (Click to copy)
C1C=C(C)C=C([C@@]2(C)CCCC2(C)C)C=1O

Other Databases

PubChem CID
11830934

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 233.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.17
Molar Refractivity 67.83

Admin

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