Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53017
Common Name:	Bixin
Systematic Name:	(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
RefMet Name:	Bixin
Synonyms:	6'-methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate; 6'-methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate; Bixin; Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate [PubChem Synonyms]
Exact Mass:	394.2144 (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:	C25H30O4
InChIKey:	RAFGELQLHMBRHD-SLEZCNMESA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C20 isoprenoids
SMILES:	C/C(=CC=CC=C(/C)C=CC=C(C)/C=C/C(=O)OC)/C=C/C=C(C)/C=C/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:	5281226
CHEBI ID:	3136
HMDB ID:	HMDB0035317
EPA CompTox DB:	DTXCID90811384
Plant Metabolite Hub(Pmhub):	MS000012828
PhytoHub ID:	PHUB000465

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	447.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.60 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	5.81
Molar Refractivity:	120.38
Fraction sp3 Carbons:	0.20
sp3 Carbons:	5

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.