Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36961
Common Name:	Cortisol 21-sulfate
Systematic Name:	11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
RefMet Name:	Cortisol 21-sulfate
Synonyms:	(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione; 11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate; Cortisol 21-sulfate; Cortisol-21-sulfate; cortisol 21-sulfate [PubChem Synonyms]
Exact Mass:	442.1661 (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:	C21H30O8S
InChIKey:	JOVLCJDINAUYJW-VWUMJDOOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)COS(=O)(=O)O)([C@@]3(C)C[C@@H]([C@H]21)O)O
Studies:	Available studies (via RefMet name)

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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.