Structure Database (LMSD)

Common Name
12-methoxyherbertene-1,2-diol
Systematic Name
Synonyms
LM ID
LMPR0103160004
Formula
C16H24O3
Exact Mass
Calculate m/z
264.172545
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)
WBWSSBOUYGDHAI-MRXNPFEDSA-N
InChi (Click to copy)
InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3/t16-/m1/s1
SMILES (Click to copy)
C1(O)=CC(COC)=CC([C@@]2(C)CCCC2(C)C)=C1O

Other Databases

PubChem CID
15545710

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 268.19
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.71
Molar Refractivity 75.47

Admin

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