Structure Database (LMSD)

Common Name
jasmolin II
Systematic Name
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
Synonyms
  • Jasmolin II
LM ID
LMPR0102060005
Formula
C22H30O5
Exact Mass
Calculate m/z
374.209325
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Cyclopropane and cyclobutane monoterpenoids [PR010206]

String Representations

InChiKey (Click to copy)
WKNSDDMJXANVMK-XIGJTORUSA-N
InChi (Click to copy)
InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
SMILES (Click to copy)
C1([C@H](CC(=O)C=1C/C=C\CC)OC(=O)[C@H]1C(C)(C)[C@@H]1/C=C(/C(OC)=O)\C)C

Other Databases

KEGG ID
C16781
CHEBI ID
39114
PubChem CID
12304690

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 392.55
Topological Polar Surface Area 69.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.22
Molar Refractivity 103.30

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Created at
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Updated at
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