Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55331
Common Name:	Samandarine
Systematic Name:	samandarine
RefMet Name:	Samandarine
Synonyms:	1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol [PubChem Synonyms]
Exact Mass:	305.2355 (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:	C19H31NO2
InChIKey:	HJCSQOSWSRPBOU-XTXNWKRWSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5NC[C@@H]([C@]34C)O5)[C@@H]2C[C@@H](C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9548773
CHEBI ID:	36324
EPA CompTox DB:	DTXCID801332814
Plant Metabolite Hub(Pmhub):	MS000027552

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