Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	109747
Common Name:	(2R,4bS,6aS,12bS,12cR,14aS)-9,10-diisopentenylpaxilline
Systematic Name:	(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaen-8-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	571.3662 (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:	C37H49NO4
InChIKey:	YMPSZJNRZBHLRI-OGYDQXLWSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthopyrans [C0001640]
ClassyFire subclass:	Naphthopyrans [C0001640]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCc1cc2c3C[C@@H]4CC[C@]5(C6=CC(=O)[C@@H](C(C)(C)O)O[C@H]6CC[C@]5(C)[C@@]4(C)c3[nH]c2cc1CC=C(C)C)O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71745339
Natural Products Atlas ID:	NPA009510
NP-MRD ID(NMR):	NP0011971
Marine Natural Products DB:	CMNPD23584

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