Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70385
Common Name:	Cryptophorine
Systematic Name:	(2S,3S,6S)-6-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]-1,2-dimethyl-piperidin-3-ol
RefMet Name:	Cryptophorine
Synonyms:	AC1NQYW4; C10139 [PubChem Synonyms]
Exact Mass:	261.2093 (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:	C17H27NO
InChIKey:	UIYRNLNPZZABGX-JSWQWYJJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Piperidines [C0000195]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@H](C)N1C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281684
KEGG ID:	C10139
EPA CompTox DB:	DTXCID001070373
Plant Metabolite Hub(Pmhub):	MS000021414

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