Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66410
Common Name:	Caldariellaquinone
Systematic Name:	6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylsulfanyl)-1-benzothiophene-4,7-dione
RefMet Name:	Caldariellaquinone
Synonyms:	6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylthiobenzo[b]thiophen-4,7-quinone; caldariellaquinone [PubChem Synonyms]
Exact Mass:	630.4504 (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:	C39H66O2S2
InChIKey:	GHRWXPXOBGRSHG-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C25 isoprenoids
SMILES:	CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C(=O)c2ccsc2C1=O)SC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	194166
CHEBI ID:	73387
MetaCyc ID:	CPD-9612
Plant Metabolite Hub(Pmhub):	MS000028059

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