Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35007
Common Name:	Norselic acid E
Systematic Name:	3-oxo-24R-acetoxy-poriferast-1,4,6,26-tetraen-18-oic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	494.3032 (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:	C31H42O5
InChIKey:	JFWKHVJJUMJZAN-RKDCWTDHSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Stigmasterols and C24-ethyl derivatives [ST0104]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@@](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)O)(C(=C)C)OC(=O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44557652
LIPID MAPS ID:	LMST01040190
NP-MRD ID(NMR):	NP0034856
Marine Natural Products DB:	CMNPD19268
Plant Metabolite Hub(Pmhub):	MS000227009

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