Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68067
Common Name:	Funtumine
Systematic Name:	1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
RefMet Name:	Funtumine
Synonyms:	3a-amino-5a-pregnan-20-one; EINECS 207-483-9; 3alpha-Amino-5alpha-pregnan-20-one; 3-alpha-Amino-5-alpha-pregnan-20-one; 3-alpha-Amino-20-oxo-5-alpha-pregnane [PubChem Synonyms]
Exact Mass:	317.2719 (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:	C21H35NO
InChIKey:	POWBIOMTXFDIOP-SYBPFIFISA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Other Sterol lipids [ST00]
SMILES:	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101702
KEGG ID:	C10806
EPA CompTox DB:	DTXCID10819307
Plant Metabolite Hub(Pmhub):	MS000021932

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	339.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.09 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	4.85
Molar Refractivity:	94.39
Fraction sp3 Carbons:	0.95
sp3 Carbons:	20

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