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
Formula
Exact Mass
Calculate m/z
334.21441
Sum Composition
Status
Active
3D model of Cymatherol C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
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
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
8th Feb 2021