In-Silico Structure database (LMISSD)

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LM IDLMFA02040046
Common Name(9R,13S,16R)-d10-12-PhytoF[12S,15R]
Systematic Name(R,E)-9-hydroxy-11-((2S,3S,5R)-3-hydroxy-5-((R)-1-hydroxypropyl)
tetrahydrofuran-2-yl)undec-10-enoic acid
Synonyms-
Exact Mass
344.2199 (neutral)    Calculate m/z:
FormulaC18H32O6
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassPhytofurans [FA0204]
PubChem Compound ID (CID)-
InChIKeyBHWUKOCNOLCGLB-OEPZKWLOSA-N
InChI1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h
10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17-/m1/s1
SMILESCC[C@@H](O)[C@H]1C[C@H](O)[C@H](/C=C/[C@H](O)CCCCCCCC(O)=O)O1
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
355.06Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.44Molar
Refractivity
93.24