Canonical Smiles	CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
IUPAC Name	[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
InChIKey	DNAWGBOKUFFVMB-PZIGJSDBSA-N
INCHI	1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1
Isomeric SMILES	C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
Molecular Weight	315.36
Reaxy-Rn	1549680
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1549680&ln=

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📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Alkaloids and derivatives

Kingdom	Organic compounds
Superclass	Alkaloids and derivatives
Class	Not available
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Alkaloids and derivatives
Alternative Parents	Pyrrolizines Beta hydroxy acids and derivatives Fatty acid esters N-alkylpyrrolidines Pyrrolines Tertiary alcohols Trialkyl amine oxides Secondary alcohols Carboxylic acid esters Trisubstituted amine oxides and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Alkaloid or derivatives - Pyrrolizine - Beta-hydroxy acid - Fatty acid ester - Hydroxy acid - Fatty acyl - N-alkylpyrrolidine - Trialkyl amine oxide - Pyrrolidine - Pyrroline - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Trisubstituted n-oxide - N-oxide - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Alcohol - Organic nitrogen compound - Organic oxide - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A204 (242 Activities)

Molecular Weight	315.360 g/mol
XLogP3	-1.000
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	315.168 Da
Monoisotopic Mass	315.168 Da
Topological Polar Surface Area	105.000 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	479.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Indicine N-Oxide , CAS No.41708-76-3

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