Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49352
Common Name:	Gymnodimine
Systematic Name:	5-{19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl}-3-methyl-2,5-dihydrofuran-2-one
RefMet Name:	Gymnodimine
Synonyms:	[PubChem Synonyms]
Exact Mass:	507.3349 (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:	C32H45NO4
InChIKey:	DVXZVCNEGRKLMW-DCJZOFSYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Hydropyridines [C0002224]
ClassyFire direct parent:	Tetrahydropyridines [C0001934]
SMILES:	C/C/1=C\CCC2=NCCCC32CCC(=C(C)C3/C=C(\C)/C(CCC2CC(C)C1O2)O)C1C=C(C)C(=O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701013
HMDB ID:	HMDB0041430
Chemspider ID:	8611700
Marine Natural Products DB:	CMNPD7297
Plant Metabolite Hub(Pmhub):	MS000027620

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