Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38263
Common Name:	16beta-Hydroxystanozolol
Systematic Name:	(1S,2S,10S,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5-diene-16,17-diol
RefMet Name:	16beta-Hydroxystanozolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.2464 (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:	C21H32N2O2
InChIKey:	IZGBPAAEPVNBGA-BWPSUJIGSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Other Sterol lipids [ST00]
SMILES:	C[C@@]1(O)[C@H](O)C[C@@H]2[C@H]3CC[C@@H]4Cc5[nH][n]cc5C[C@@]4(C)[C@@H]3CC[C@@]12C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14299609
CHEBI ID:	166767
HMDB ID:	HMDB0003166
Plant Metabolite Hub(Pmhub):	MS000004517

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	5
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	333.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	69.14 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	3.50
Molar Refractivity:	96.84
Fraction sp3 Carbons:	0.86
sp3 Carbons:	18

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