Structure Database (LMSD)
Common Name
16-F1t-PhytoP-C19
Systematic Name
8-((1S,2R,3R,5S)-3,5-dihydroxy-2-((E)-3-hydroxyhex-1-en-1-yl)cyclopentyl)octanoic acid
Synonyms
LM ID
LMFA02030080
Formula
Exact Mass
Calculate m/z
342.240626
Sum Composition
Status
Curated
3D model of 16-F1t-PhytoP-C19
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
String Representations
InChiKey (Click to copy)
CVAYDYTZGXEEDY-LLHHILMCSA-N
InChi (Click to copy)
InChI=1S/C19H34O5/c1-2-8-14(20)11-12-16-15(17(21)13-18(16)22)9-6-4-3-5-7-10-19(23)24/h11-12,14-18,20-22H,2-10,13H2,1H3,(H,23,24)/b12-11+/t14-,15-,16+,17-,18+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC)(=O)O
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
Rotatable Bonds
12
Van der Waals Molecular Volume
363.57
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.74
Molar Refractivity
95.16
Admin
Created at
22nd Jan 2025
Updated at
22nd Jan 2025