Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87129
Common Name:	L-threo-Sphingosine
Systematic Name:	(E,2S,3S)-2-aminooctadec-4-ene-1,3-diol
RefMet Name:	L-threo-Sphingosine
Synonyms:	2S-Amino-4E-octadecene-1,3S-diol [PubChem Synonyms]
Exact Mass:	299.2824 (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:	C18H37NO2
InChIKey:	WWUZIQQURGPMPG-DNWQSSKHSA-N
LIPID MAPS Category:	Sphingolipids
LIPID MAPS mainclass:	Sphingoid bases
LIPID MAPS subclass:	Sphingosines
SMILES:	CCCCCCCCCCCCC/C=C/[C@@H]([C@H](CO)N)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	11130338
CHEBI ID:	166486
Chemspider ID:	9305457

Calculated physicochemical properties:

No data available

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.