Structure Database (LMSD)

Common Name
Cymatherol C
Systematic Name
9-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-Hydroxypropyl]cyclopropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]nona-5Z,8Z-dienoic acid
Synonyms
LM ID
LMFA04000095
Status
Active
Exact Mass
Calculate m/z
334.21441
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PARCOZHRVNQMAR-BENGJLFASA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-17(21)16-11-14(16)15-12-18-20(24-18)13(15)9-7-5-3-4-6-8-10-19(22)23/h3-4,7,9,13-18,20-21H,2,5-6,8,10-12H2,1H3,(H,22,23)/b4-3-,9-7-/t13-,14-,15+,16+,17+,18-,20+/m0/s1
SMILES (Click to copy)
[C@@H]1([C@@H]2C[C@H]2[C@H](O)CC)C[C@@H]2O[C@@H]2[C@H]1/C=C\C/C=C\CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cymathaere triplicata (#309354)
Phaeophyceae (#2870)
Cymatherelactone and cymatherols A-C, polycyclic oxylipins from the marine brown alga Cymathere triplicata.,
Phytochemistry, 2012
Pubmed ID: 22071135

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 344.72
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.41
Molar Refractivity 94.07

Admin

Created at
4th Sep 2020
Updated at
4th Sep 2020