Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68433
Common Name:	Deacetylvindoline
Systematic Name:	(3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
RefMet Name:	Deacetylvindoline
Synonyms:	Desacetylvindoline; Desacetyl Vindoline; 4-Desacetylvindoline; Vindoline, deacetyl- [PubChem Synonyms]
Exact Mass:	414.2155 (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:	C23H30N2O5
InChIKey:	ZDKMPOJNYNVYLA-WXBCHJSSSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Plumeran-type alkaloids [C0002672]
ClassyFire subclass:	Plumeran-type alkaloids [C0002672]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@@]12C=CCN3CC[C@@]4(c5ccc(cc5N(C)[C@H]4[C@]([C@@H]2O)(C(=O)OC)O)OC)C13
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701145
CHEBI ID:	18362
KEGG ID:	C01091
Plant Metabolite Hub(Pmhub):	MS000017087

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	386.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	82.47 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	2.79
Molar Refractivity:	114.71
Fraction sp3 Carbons:	0.61
sp3 Carbons:	14

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