Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30564
Common Name:	Cer(d18:1/18:1(9Z))
Systematic Name:	N-(9Z-octadecenoyl)-sphing-4-enine
Synonyms:	C18:1 Cer; N-(9Z-octadecenoyl)-ceramide; N-(oleoyl)-ceramide; N-oleoyl-sphingosine [PubChem Synonyms]
Exact Mass:	563.5277 (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:	C36H69NO3
InChIKey:	OBFSLMQLPNKVRW-RHPAUOISSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Ceramides [SP02]
LIPID MAPS subclass:	N-acylsphingosines (ceramides) [SP0201]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283563
LIPID MAPS ID:	LMSP02010003
CHEBI ID:	77996
HMDB ID:	HMDB0004948
Chemspider ID:	4446676
METLIN ID:	7201
Plant Metabolite Hub(Pmhub):	MS000015712

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.