Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	103000
Common Name:	Terpendole E
Systematic Name:	(1S,2S,5S,7S,9R,10R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	437.2930 (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:	C28H39NO3
InChIKey:	SVYIMXYKHRBHSG-KYYKPQATSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthopyrans [C0001640]
ClassyFire subclass:	Naphthopyrans [C0001640]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)([C@@H]1C[C@H]([C@@]2(C)[C@@H]3CC[C@H]4Cc5c6ccccc6[nH]c5[C@]4(C)[C@@]3(C)CC[C@@H]2O1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10094631
Natural Products Atlas ID:	NPA016267
NP-MRD ID(NMR):	NP0022263
Plant Metabolite Hub(Pmhub):	MS000027989

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