Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	106180
Common Name:	Terpendole G
Systematic Name:	(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	451.2723 (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:	C28H37NO4
InChIKey:	BKWWGNDKMSPYIS-KYYKPQATSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Steroids and steroid derivatives [C0000258]
ClassyFire subclass:	Oxosteroids [C0001194]
ClassyFire direct parent:	19-oxosteroids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)([C@@H]1C[C@H]([C@@]2(C=O)[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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External database links:

PubChem CID:	10411534
Natural Products Atlas ID:	NPA013083
NP-MRD ID(NMR):	NP0022265

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