Structure Database (LMSD)

Common Name
Herbertenelactol
Systematic Name
Synonyms
LM ID
LMPR0103160005
Formula
C15H20O2
Exact Mass
Calculate m/z
232.14633
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)
RJCZTDUUHXPXIL-RRFJBIMHSA-N
InChi (Click to copy)
InChI=1S/C15H20O2/c1-10-5-6-12-11(9-10)14(2)7-4-8-15(14,3)13(16)17-12/h5-6,9,13,16H,4,7-8H2,1-3H3/t13-,14+,15+/m0/s1
SMILES (Click to copy)
C1=CC(C)=CC2[C@@]3(C)CCC[C@]3(C)[C@H](OC1=2)O

Other Databases

PubChem CID
15545711

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 229.74
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.44
Molar Refractivity 67.64

Admin

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