Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30517
Common Name:	Fumonisin B1
Systematic Name:	(2R)-2-[2-[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
RefMet Name:	Fumonisin B1
Synonyms:	[PubChem Synonyms]
Exact Mass:	721.3885 (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:	C34H59NO15
InChIKey:	UVBUBMSSQKOIBE-DSLOAKGESA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2733487
LIPID MAPS ID:	LMSP01080022
CHEBI ID:	38221
HMDB ID:	HMDB0034702
NP-MRD ID(NMR):	NP0017060
EPA CompTox DB:	DTXCID20209053
Plant Metabolite Hub(Pmhub):	MS000000856

Calculated physicochemical properties (?):

Heavy Atoms:	50
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	31
van der Waals Molecular volume:	723.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	288.51 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	15
logP:	4.28
Molar Refractivity:	180.66
Fraction sp3 Carbons:	0.82
sp3 Carbons:	28

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