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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	102172
LIPID MAPS ID:	LMST05020020
CHEBI ID:	16473
HMDB ID:	HMDB0062779
KEGG ID:	C02822
Plant Metabolite Hub(Pmhub):	MS000017683

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	403.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	138.20 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	8
logP:	3.72
Molar Refractivity:	106.98
Fraction sp3 Carbons:	0.81
sp3 Carbons:	17

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