Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70516
Common Name:	11-Methoxy-vinorine
Systematic Name:	(4Z,7E,9E,11E,15E,17E,19E)-22-[(5E,7E,9E)-2,11-dihydroxy-12-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3-dimethyl-4-oxo-trideca-5,7,9-trienyl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
Synonyms:	C12073 [PubChem Synonyms]
Exact Mass:	364.1787 (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:	C22H24N2O3
InChIKey:	CJRRQMKNRICNIF-NYDYYXIISA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Ajmaline-sarpagine alkaloids [C0001794]
ClassyFire subclass:	Ajmaline-sarpagine alkaloids [C0001794]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C/C=C /CN2[C@H]3C[C@@H]1C1[C@@H]2C[C@]2(c4ccc(cc4N=C32)OC)[C@@H]1OC(=O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282058
KEGG ID:	C12073
Plant Metabolite Hub(Pmhub):	MS000022816

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	7
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	332.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	51.13 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	4.15
Molar Refractivity:	103.60
Fraction sp3 Carbons:	0.55
sp3 Carbons:	12

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