Structure Database (LMSD)

Common Name
Parthenin
Systematic Name
Synonyms
LM ID
LMPR0103420001
Formula
C15H18O4
Exact Mass
Calculate m/z
262.12051
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]
Pseudoguaiane sesquiterpenoids [PR010342]

String Representations

InChiKey (Click to copy)
LLQCRTZROWMVOL-JISBIHODSA-N
InChi (Click to copy)
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
SMILES (Click to copy)
[C@@]12(C)C(=O)C=C[C@@]1(O)[C@@H](C)CC[C@@]1([H])C(C(=O)O[C@@]21[H])=C

Other Databases

KEGG ID
C09523
CHEBI ID
7938
PubChem CID
442288

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 255.58
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 1.96
Molar Refractivity 69.14

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Updated at
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