Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70683
Common Name:	Androcymbine
Systematic Name:	[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methyl-butanoate
RefMet Name:	Androcymbine
Synonyms:	C10569 [PubChem Synonyms]
Exact Mass:	371.1733 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H25NO5
InChIKey:	ABMMKLCVJJTPJD-LHSJRXKWSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Androcymbine alkaloids [C0003773]
ClassyFire subclass:	Androcymbine alkaloids [C0003773]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CCc1cc(c(c(c31)OC)O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5462452
KEGG ID:	C10569
Plant Metabolite Hub(Pmhub):	MS000021735

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	350.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	2.91
Molar Refractivity:	101.43
Fraction sp3 Carbons:	0.48
sp3 Carbons:	10

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", 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, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y