Structure Database (LMSD)

Common Name
Acutifolane A
Systematic Name
Synonyms
LM ID
LMPR0103520002
Formula
C16H22O3
Exact Mass
Calculate m/z
262.156895
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]
Pinguisane sesquiterpenoids [PR010352]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Porella acutifolia (#460639)
Jungermanniopsida (#186771)
Natural sesquiterpenoids.,
Nat Prod Rep, 2001
Pubmed ID: 11820763

String Representations

InChiKey (Click to copy)
XEJHIPPQYNXLCZ-PQTJLGCFSA-N
InChi (Click to copy)
InChI=1S/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3/t10-,11-,15+,16?/m1/s1
SMILES (Click to copy)
C1(C=C)[C@@H](C)[C@]2(C)CC[C@@H](C)C2(C(=O)OC)C(=O)C=1

Other Databases

CHEBI ID
184247
PubChem CID
42608171

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 276.45
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.91
Molar Refractivity 73.41

Admin

Created at
-
Updated at
23rd Jul 2021