Structure Database (LMSD)

Common Name
Herbertene-1,2-diol
Systematic Name
Synonyms
LM ID
LMPR0103160011
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)
GPNWEPCCGRBHED-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3/t15-/m1/s1
SMILES (Click to copy)
C1(O)C=C(C)C=C([C@@]2(C)CCCC2(C)C)C=1O

Other Databases

PubChem CID
10014270

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 242.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.87
Molar Refractivity 69.49

Admin

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