Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38210
Common Name:	Danazol
Systematic Name:	(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol
RefMet Name:	Danazol
Synonyms:	[PubChem Synonyms]
Exact Mass:	337.2042 (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:	C22H27NO2
InChIKey:	POZRVZJJTULAOH-LHZXLZLDSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
Massbank MS spectra:	View MS spectra
SMILES:	C#C[C@@]1(CC[C@H]2[C@@H]3CCC4=Cc5c(C[C@]4(C)[C@H]3CC[C@]12C)cno5)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	28417
CHEBI ID:	4315
HMDB ID:	HMDB0002835
KEGG ID:	C06938
Chemspider ID:	26436
EPA CompTox DB:	DTXCID30209226
Plant Metabolite Hub(Pmhub):	MS000001502

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	331.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.26 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	4.51
Molar Refractivity:	96.86
Fraction sp3 Carbons:	0.68
sp3 Carbons:	15

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.