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	LMFA04010045
Common Name	ent-13-epi-10-F4t-NeuroP
Systematic Name	(R,4Z,7Z,11E)-12-((1S,2S,3S,5R)-3,5-dihydroxy-2-((Z)-pent-2-en-1-yl) cyclopentyl)-10-hydroxydodeca-4,7,11-trienoic acid
Synonyms	(10R,14R,16S)-10-F4-NeuroP[13S,17S]
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]
PubChem Compound ID (CID)	-
InChIKey	JXCVDPPSQVTMJG-JFGXAGHPSA-N
InChI	1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-2 2(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,1 5-14+/t17-,18+,19+,20+,21-/m1/s1
SMILES	CC/C=CC[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=CC/C=CCCC(O)=O)[C@@H](O)C[C@H]1O
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