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
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
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)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	24
van der Waals Molecular volume:	689.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.14 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	13.21
Molar Refractivity:	192.67
Fraction sp3 Carbons:	0.79
sp3 Carbons:	31

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