Substance Identifier task started on Tue Mar 28, 2006 at 10:57 PM 

Explored by Substance Identifier in REGISTRY. 

    REGISTRY Answers 
        1 for lycopsamine 

Copyrights: 
 
CAPLUS: Copyright © 2006 American Chemical Society. All Rights Reserved. (The UK patent material in this product/service is UK Crown copyright and is made available with permission. © Crown Copyright.  The French (FR) patent material in this product/service is made available from Institut National de la Propriete Industrielle (INPI).)  
MEDLINE: Produced by the U.S. National Library of Medicine 
REGISTRY: Copyright © 2006 American Chemical Society. All Rights Reserved. (Some records contain information from GenBank(R). See also: Benson D.A., Karsch-Mizrachi I., Lipman D.J., Ostell J., Rapp B.A., Wheeler D.L. Genbank. Nucl. Acids Res. 28(1):15-18 (2000). Property values tagged with IC are from the ZIC/VINITI data file provided by InfoChem.) 
CASREACT: Copyright © 2006 American Chemical Society. All Rights Reserved. (In addition to reactions indexed by CAS, CASREACT contains reactions derived from the following sources: ZIC/VINITI database (1974-1991) provided by InfoChem, INPI data prior to 1986, and Biotransformations database compiled under the direction of Professor Dr. Klaus Kieslich.) 
CHEMLIST, CHEMCATS: Copyright © 2006 American Chemical Society. All Rights Reserved. 

 Registry Number: 	10285-07-1

Absolute stereochemistry.

 Formula: 	C15 H25 N O5

 CA Index Name: 	Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S,3S)- (9CI)

 Other Names: 	Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1R-[1a,7(2S*,3S*),7ab]]-; Lycopsamine (7CI,8CI); (+)-Lycopsamine; Retronecine 9-((-)-viridiflorate)

 -- Properties --

	 Experimental
Property	Value	Condition	Note
 IR Absorption Spectrum	See full text		(1) IC
 Mass Spectrum	See full text		(2) CAS
 Mass Spectrum	See full text		(3) CAS
 Mass Spectrum	See full text		(1) IC
 Mass Spectrum	See full text		(4) CAS
 Mass Spectrum	See full text		(5) CAS
 Mass Spectrum	See full text		(6) CAS
 NMR Spectrum	See full text		(1) IC
 NMR Spectrum	See full text		(7) IC
 Optical Rotatory Power	+1.4 °	Solv: ethanol	(1) IC
		(64-17-5)	
		Temp: 20 °C	
 Proton NMR Spectrum	See full text		(1) IC

	 Calculated
Property	Value	Condition	Note
 Bioconcentration	1.0	pH 1                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 2                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 3                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 4                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 5                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 6                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 7                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 8                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 9                 	(8)
 Factor		Temp: 25 °C	
 Bioconcentration	1.0	pH 10               	(8)
 Factor		Temp: 25 °C	
 Boiling Point	463.3±45.0 °C	Press: 760 Torr	(8)
 Density	1.26±0.1 g/cm3	Temp: 20 °C 	(8)
		Press: 760 Torr	
 Enthalpy of	83.55±6.0 kJ/mol	Press: 760 Torr	(8)
 Vaporization			
 Flash Point	234.0±28.7 °C		(8)
 Freely Rotatable Bonds	9		(8)
 H Acceptors	6		(8)
 H Donors	3		(8)
 H Donor/Acceptor Sum	9		(8)
 Koc	1.0	pH 1                 	(8)
		Temp: 25 °C	
 Koc	1.0	pH 2                 	(8)
		Temp: 25 °C	
 Koc	1.0	pH 3                 	(8)
		Temp: 25 °C	
 Koc	1.0	pH 4                 	(8)
		Temp: 25 °C	
 Koc	1.0	pH 5                 	(8)
		Temp: 25 °C	
 Koc	1.0	pH 6                 	(8)
		Temp: 25 °C	
 Koc	1.0	pH 7                 	(8)
		Temp: 25 °C	
 Koc	3.96	pH 8                 	(8)
		Temp: 25 °C	
 Koc	12.5	pH 9                 	(8)
		Temp: 25 °C	
 Koc	15.9	pH 10               	(8)
		Temp: 25 °C	
 logD	-3.39	pH 1                 	(8)
		Temp: 25 °C	
 logD	-3.39	pH 2                 	(8)
		Temp: 25 °C	
 logD	-3.39	pH 3                 	(8)
		Temp: 25 °C	
 logD	-3.38	pH 4                 	(8)
		Temp: 25 °C	
 logD	-3.25	pH 5                 	(8)
		Temp: 25 °C	
 logD	-2.70	pH 6                 	(8)
		Temp: 25 °C	
 logD	-1.80	pH 7                 	(8)
		Temp: 25 °C	
 logD	-0.91	pH 8                 	(8)
		Temp: 25 °C	
 logD	-0.41	pH 9                 	(8)
		Temp: 25 °C	
 logD	-0.31	pH 10               	(8)
		Temp: 25 °C	
 logP	-0.294±0.482	Temp: 25 °C	(8)
 Mass Intrinsic Solubility	Slightly Soluble	Temp: 25 °C	(8)
	(8.1 g/L)		
 Mass Solubility	Very Soluble (1000	pH 1                 	(8)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (1000	pH 2                 	(8)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (1000	pH 3                 	(8)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (1000	pH 4                 	(8)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (1000	pH 5                 	(8)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (1000	pH 6                 	(8)
	g/L)	Temp: 25 °C	
 Mass Solubility	Very Soluble (260	pH 7                 	(8)
	g/L)	Temp: 25 °C	
 Mass Solubility	Soluble (33 g/L)	pH 8                 	(8)
		Temp: 25 °C	
 Mass Solubility	Soluble (11 g/L)	pH 9                 	(8)
		Temp: 25 °C	
 Mass Solubility	Slightly Soluble	pH 10               	(8)
	(8.4 g/L)	Temp: 25 °C	
 Mass Solubility	Slightly Soluble	Unbuffered	(8)
	(8.4 g/L)	Water               	
		pH 10.35          	
		Temp: 25 °C	
 Molar Intrinsic	Slightly Soluble	Temp: 25 °C	(8)
 Solubility	(0.027 mol/L)		
 Molar Solubility	Very Soluble (3.34	pH 1                 	(8)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (3.34	pH 2                 	(8)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (3.34	pH 3                 	(8)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (3.34	pH 4                 	(8)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (3.34	pH 5                 	(8)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Very Soluble (3.34	pH 6                 	(8)
	mol/L)	Temp: 25 °C	
 Molar Solubility	Soluble (0.87 mol/L)	pH 7                 	(8)
		Temp: 25 °C	
 Molar Solubility	Soluble (0.11 mol/L)	pH 8                 	(8)
		Temp: 25 °C	
 Molar Solubility	Slightly Soluble	pH 9                 	(8)
	(0.036 mol/L)	Temp: 25 °C	
 Molar Solubility	Slightly Soluble	pH 10               	(8)
	(0.028 mol/L)	Temp: 25 °C	
 Molar Solubility	Slightly Soluble	Unbuffered	(8)
	(0.028 mol/L)	Water               	
		pH 10.35          	
		Temp: 25 °C	
 Molar Volume	236.4±5.0 cm3/mol	Temp: 20 °C	(8)
		Press: 760 Torr	
 Molecular Weight	299.36		(8)
 pKa	12.59±0.29	Most Acidic      	(8)
		Temp: 25 °C	
 pKa	8.50±0.70	Most Basic       	(8)
		Temp: 25 °C	
 Polar Surface Area	90.2 A2		(8)
 Vapor Pressure	1.57E-10 Torr	Temp: 25 °C	(8)

Notes:
(1) Roeder, Erhard;  Phytochemistry 1991,  V30(5),  P1703-6
(2) Hartmann, T.;  Journal of Chemical Ecology 2004,  V30(2),  P229-254
(3) Mroczek, Tomasz;  Biomedical Chromatography 2004,  V18(9),  P745-751
(4) Hartmann, T.;  Insect Biochemistry and Molecular Biology 2005,  V35(5),  P391-411
(5) Altamirano, Jorgelina C.;  Journal of AOAC International 2005,  V88(2),  P406-412
(6) Mroczek, Tomasz;  Journal of Chromatography, A 2004,  V1056(1-2),  P91-97
(7) Roeder, Erhard;  Archiv der Pharmazie (Weinheim, Germany) 1982,  V315(1),  P87-9
(8) Calculated using Advanced Chemistry Development (ACD/Labs) Software V8.14 for Solaris (Ó 1994-2006 ACD/Labs)

 -- Resources --

 References: 	~88

 STN Files: 	CAPLUS, AGRICOLA, ANABSTR, BEILSTEIN, BIOSIS, BIOTECHNO, CA, CAOLD, CASREACT, CHEMINFORMRX, EMBASE, IPA, NAPRALERT, RTECS, TOXCENTER

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 Database: 	REGISTRY (Copyright (C) 2006 ACS)