Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24615
Common Name:	Artonol C
Systematic Name:	3,10,17-trihydroxy-7,7,21,21-tetramethyl-12-prop-1-en-2-yl-8,20,26-trioxahexacyclo[12.12.0.02,11.04,9.016,25.019,24]hexacosa-1(14),2(11),3,5,9,16(25),17,19(24),22-nonaen-15-one
RefMet Name:	Artonol C
Synonyms:	[PubChem Synonyms]
Exact Mass:	500.1835 (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:	C30H28O7
InChIKey:	JVLAUHJNDLMVDW-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	C=C(C)C1Cc2c(=O)c3c(cc4c(C=CC(C)(C)O4)c3oc2c2c1c(c1c(C=CC(C)(C)O1)c2O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10839101
LIPID MAPS ID:	LMPK12111532
CHEBI ID:	140147
HMDB ID:	HMDB0030489
Chemspider ID:	9014400
Plant Metabolite Hub(Pmhub):	MS000120589

Calculated physicochemical properties (?):

Heavy Atoms:	37
Rings:	6
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	464.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.66 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	6.79
Molar Refractivity:	140.43
Fraction sp3 Carbons:	0.30
sp3 Carbons:	9

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