Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39031
Common Name:	Adrenosterone
Systematic Name:	(1S,2R,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14,17-trione
RefMet Name:	Adrenosterone
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.1725 (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:	C19H24O3
InChIKey:	RZRPTBIGEANTGU-IRIMSJTPSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C19 steroids (androgens) and derivatives [ST0202]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC(=O)[C@H]21
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	223997
LIPID MAPS ID:	LMST02020126
CHEBI ID:	2495
HMDB ID:	HMDB0006772
KEGG ID:	C05285
Chemspider ID:	194597
BMRB ID:	bmse000522
NP-MRD ID(NMR):	NP0002772
Plant Metabolite Hub(Pmhub):	MS000007990

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	303.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	51.21 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.27
Molar Refractivity:	82.11
Fraction sp3 Carbons:	0.74
sp3 Carbons:	14

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