Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69026
Common Name:	Ilexolide A
Systematic Name:	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
RefMet Name:	Ilexolide A
Synonyms:	AC1L9BYB; C08957 [PubChem Synonyms]
Exact Mass:	586.3870 (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:	C35H54O7
InChIKey:	FHYVXROQJGJCKH-GBYWDZGLSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	Other Isoprenoids
SMILES:	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4C5=C(C)[C@@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441931
CHEBI ID:	5865
KEGG ID:	C08957
EPA CompTox DB:	DTXCID30964186
Plant Metabolite Hub(Pmhub):	MS000020334

Calculated physicochemical properties (?):

Heavy Atoms:	42
Rings:	6
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	593.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.52 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	7.33
Molar Refractivity:	162.33
Fraction sp3 Carbons:	0.86
sp3 Carbons:	30

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