Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60868
Common Name:	Dihydro-alpha-ergocryptine
Systematic Name:	(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
RefMet Name:	Dihydro-alpha-ergocryptine
Synonyms:	12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)-9,10alpha-dihydroergotaman-3',6',18-trione; 9,10-dihydro-alpha-ergocryptine; alpha-dihydroergocryptine [PubChem Synonyms]
Exact Mass:	577.3264 (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:	C32H43N5O5
InChIKey:	PBUNVLRHZGSROC-VTIMJTGVSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Ergoline and derivatives [C0002679]
ClassyFire subclass:	Lysergic acids and derivatives [C0002680]
ClassyFire direct parent:	Ergopeptines [C0002030]
SMILES:	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](C(C)C)(NC(=O)[C@@H]1C[C@@H]3c4cccc5c4c(C[C@H]3N(C)C1)c[nH]5)O2)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	114948
CHEBI ID:	59919

Calculated physicochemical properties (?):

Heavy Atoms:	42
Rings:	7
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	545.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	116.52 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	8
logP:	4.65
Molar Refractivity:	160.04
Fraction sp3 Carbons:	0.66
sp3 Carbons:	21

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