Structure Database (LMSD)

Common Name
Macrophyllic acid A
Systematic Name
Synonyms
LM ID
LMPR0103320001
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
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Inula (#41589)
Magnoliopsida (#3398)
The structures and absolute configurations of macrophyllic acids A–E, five new rearranged eudesmane sesquiterpene acids from the bark of Inula macrophylla,
Tetrahedron Letts, 2000

String Representations

InChiKey (Click to copy)
CFUISBDJXHZKJK-OBLPCYNLSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17)/b6-5+/t12-,15-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)CC[C@@H](/C=C/C(=O)O)CC2=C(C)C1

Other Databases

CHEBI ID
196153
PubChem CID
15886996

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 253.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.93
Molar Refractivity 68.77

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Updated at
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