Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65864
Common Name:	Staphyloxanthin
Systematic Name:	1-O-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl]-6-O-(12-methyltetradecanoyl)-beta-D-glucopyranose
Synonyms:	8'-apo-psi,psi-carotenoic acid, 6-O-(12-methyl-1-oxotetradecyl)-alpha-D-glucopyranosyl ester; alpha-D-glucopyranosyl 1-O-(4,4'-diaponeurosporen-4-oate)-O-(12-methyltetradecanoate); beta-D-glucopyranosyl 1-O-(4,4'-diaponeurosporen-4-oate)-6-O-(12-methyltetradecanoate) [PubChem Synonyms]
Exact Mass:	818.5697 (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:	C51H78O8
InChIKey:	PDOUICUKTQRPHO-MENSNCDRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	CCC(C)CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(C)/C=C/C=C(C)/CCC=C(C)C)/C)/C)/C)O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	56928085
LIPID MAPS ID:	LMPR0106010043
CHEBI ID:	71690
EPA CompTox DB:	DTXCID001065403
Plant Metabolite Hub(Pmhub):	MS000024944

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.