Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70194
Common Name:	Norerythrostachaldine
Systematic Name:	2-(methylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8R,8aR,10S,10aS)-8-formyl-7,10-dihydroxy-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
RefMet Name:	Norerythrostachaldine
Synonyms:	AC1NQYAX; NSC179178; NSC-179178; B630654K031 [PubChem Synonyms]
Exact Mass:	407.2672 (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:	C23H37NO5
InChIKey:	UYLBTGMINJIZAG-PQTOTZOPSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@H]1/C(=C/C(=O)OCCNC)/CC[C@H]2[C@H]1[C@H](C[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281283
KEGG ID:	C08701
EPA CompTox DB:	DTXCID501070328
Plant Metabolite Hub(Pmhub):	MS000020122

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