Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28894
Common Name:	Rhodovibrin
Systematic Name:	(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-2-ol
RefMet Name:	Rhodovibrin
Synonyms:	[PubChem Synonyms]
Exact Mass:	584.4593 (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:	C41H60O2
InChIKey:	CGEVWQFVGBQXOA-WQMGISBJSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C(=CC=CC=C(/C)C=CC=C(/C)C=CC=C(/C)C=CCC(C)(C)OC)/C=C/C=C(C)/C=C/C=C(C)/CCCC(C)(C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5366505
LIPID MAPS ID:	LMPR01070136
CHEBI ID:	80149
KEGG ID:	C15878
MetaCyc ID:	CPD-12613
NP-MRD ID(NMR):	NP0003889
Plant Metabolite Hub(Pmhub):	MS000024859

Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	703.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	29.46 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	12.33
Molar Refractivity:	194.26
Fraction sp3 Carbons:	0.41
sp3 Carbons:	17

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