Structure Database (LMSD)

Common Name
Herbertene
Systematic Name
Synonyms
LM ID
LMPR0103160010
Formula
C15H22
Exact Mass
Calculate m/z
202.17215
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)
BBZBREYBGRYINI-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C15H22/c1-12-7-5-8-13(11-12)15(4)10-6-9-14(15,2)3/h5,7-8,11H,6,9-10H2,1-4H3/t15-/m1/s1
SMILES (Click to copy)
C1C=C(C)C=C([C@@]2(C)CCCC2(C)C)C=1

Other Databases

PubChem CID
10910593

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 2
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 224.52
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 4.46
Molar Refractivity 66.16

Admin

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