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	LMFA04010001
Common Name	20-F4-NeuroP
Systematic Name	(4Z,7Z,10Z)-12-(3,5-dihydroxy-2-((E)-3-hydroxypent-1-en-1-yl)cyclopentyl) dodeca-4,7,10-trienoic 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)	101946676
InChIKey	CJWASNYUTHNACM-KBUBQVDUSA-N
InChI	InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-1 1-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-, 9-7-,10-8-,15-14+
SMILES	CCC(O)/C=C/C1C(C/C=CC/C=CC/C=CCCC(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