Structure Database (LMSD)

Common Name
jasmolin I
Systematic Name
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
Synonyms
  • Jasmolin I
LM ID
LMPR0102060004
Formula
C21H30O3
Exact Mass
Calculate m/z
330.219495
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)
NZKIRHFOLVYKFT-VUMXUWRFSA-N
InChi (Click to copy)
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/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)\C)C

Other Databases

KEGG ID
C16780
CHEBI ID
39113
PubChem CID
12304687

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 360.31
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.07
Molar Refractivity 96.96

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Created at
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Updated at
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