Structure Database (LMSD)

Common Name
Herbertenone B
Systematic Name
Synonyms
LM ID
LMPR0103160007
Formula
C15H22O2
Exact Mass
Calculate m/z
234.16198
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)
IAHVMQAYDBMMQB-HUUCEWRRSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3/t14-,15-/m1/s1
SMILES (Click to copy)
C1=C[C@](O)(C)C=C([C@@]2(C)CCCC2(C)C)C1=O

Other Databases

PubChem CID
15545712

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 253.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.31
Molar Refractivity 69.10

Admin

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