In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA02030054
Common Name	16-epi-16-E1c-PhytoP
Systematic Name	8-((1R,2S,3R)-3-hydroxy-2-((R,E)-3-hydroxypent-1-en-1-yl)-5-oxocyclopentyl) octanoic acid
Synonyms	(12R,16R)-16-E1-PhytoP[9R,13S]
Exact Mass	326.2093 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C18H30O5
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Phytoprostanes [FA0203]
PubChem Compound ID (CID)	-
InChIKey	PLXNUXTXNUIUNK-LABPDDDBSA-N
InChI	1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10- 11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,17-/m1/s1
SMILES	CC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(O)=O)C(=O)C[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 23 Rings 1 Aromatic Rings 0 Rotatable Bonds 11   van der Waals Molecular Volume 343.63 Topological Polar Surface Area 94.83 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 5   logP 3.27 Molar Refractivity 89.03