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	LMFA04010008
Common Name	4-F4-NeuroP
Systematic Name	(E)-6-(3,5-dihydroxy-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)cyclopentyl)-4- hydroxyhex-5-enoic acid
Synonyms	-
Exact Mass	378.2406 (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	C22H34O5
Category	Fatty Acyls [FA]
Main Class	Docosanoids [FA04]
Sub Class	Neuroprostanes [FA0401]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem Compound ID (CID)	5282270
InChIKey	XAFFULPVQSAGOV-GSPMAKDWSA-N
InChI	InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)1 3-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27) /b4-3-,7-6-,10-9-,14-12+
SMILES	CC/C=CC/C=CC/C=CCC1C(/C=C/C(O)CCC(O)=O)C(O)CC1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 27 Rings 1 Aromatic Rings 0 Rotatable Bonds 12   van der Waals Molecular Volume 407.55 Topological Polar Surface Area 97.99 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 5   logP 4.23 Molar Refractivity 108.73