Structure Database (LMSD)

Common Name
Cymatherol A
Systematic Name
7-[(1R,2S,3S,5S)-3-[(1S,2R)-2-[(1R)-1-Hydroxypropyl]cyclopropyl]-6Z-oxabicyclo[3.1.0]hexan-2-yl]hept-6-enoic acid
Synonyms
LM ID
LMFA02000374
Formula
Exact Mass
Calculate m/z
308.19876
Sum Composition
Status
Active

Classification

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

String Representations

InChiKey (Click to copy)
GPMZZMPGGQCIEV-HFOVYDPPSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-15(19)14-9-12(14)13-10-16-18(22-16)11(13)7-5-3-4-6-8-17(20)21/h5,7,11-16,18-19H,2-4,6,8-10H2,1H3,(H,20,21)/b7-5-/t11-,12-,13+,14+,15+,16-,18+/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\CCCCC(=O)O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 312.76
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.86
Molar Refractivity 84.93

Admin

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