Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87217
Common Name:	Cortolone 3-glucuronide
Systematic Name:	(2S,3S,4S,5R,6R)-6-[[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	Cortolone-3-glucuronide
Synonyms:	5alpha-Cortolone-20alpha 3-glucuronide [PubChem Synonyms]
Exact Mass:	542.2727 (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:	C27H42O11
InChIKey:	INMJYSGZRBTEOR-LJXUKTIOSA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Steroids
LIPID MAPS subclass:	C21 Steroids
SMILES:	C[C@]12CC[C@H](C[C@@H]1CC[C@H]1[C@@H]3CC[C@]([C@H](CO)O)([C@@]3(C)CC(=O)[C@H]21)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	15160317
CHEBI ID:	88773
HMDB ID:	HMDB0010320

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.