Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28229
Common Name:	Latia luciferin
Systematic Name:	(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate
RefMet Name:	Latia luciferin
Synonyms:	(9E)-7,8-dihydro-10-apo-beta-caroten-10-yl formate; Latia luciferin; latiluciferin [PubChem Synonyms]
Exact Mass:	236.1776 (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:	C15H24O2
InChIKey:	MJURCEOLOMHLAX-ZRDIBKRKSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Cyclofarnesane sesquiterpenoids [LMPR010305]
Massbank MS spectra:	View MS spectra
SMILES:	C/C(=COC=O)/CCC1=C(C)CCCC1(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280505
LIPID MAPS ID:	LMPR0103050003
CHEBI ID:	17269
KEGG ID:	C02293
MetaCyc ID:	LATIA-LUCIFERIN
EPA CompTox DB:	DTXCID401070294
Plant Metabolite Hub(Pmhub):	MS000017527

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	265.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	26.30 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.37
Molar Refractivity:	70.47
Fraction sp3 Carbons:	0.67
sp3 Carbons:	10

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