Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36963
Common Name:	3beta,16alpha-Dihydroxyandrostenone sulfate
Systematic Name:	3b,16a-Dihydroxy-5-androsten-17-one 3-sulfate
RefMet Name:	3beta,16alpha-Dihydroxyandrostenone sulfate
Synonyms:	16alpha-OH-DHEA-S; 16a-OH-DHEA-3-Sulfate; 16a-hydroxy DHEA 3-sulfate; 16alpha-Hydroxydehydroepiandrosterone sulfate; 16alpha-hydroxy-17-oxoandrost-5-en-3beta-yl sulfate [PubChem Synonyms]
Exact Mass:	384.1607 (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:	C19H28O6S
InChIKey:	ALBNSVAJDFJRKQ-DNKQKWOHSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
SMILES:	C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](C2=O)O)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	20848951
LIPID MAPS ID:	LMST05020022
CHEBI ID:	87774
HMDB ID:	HMDB0062544

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	353.79 Å3 molecule-1
Toplogical Polar Sufrace Area:	100.90 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	4.50
Molar Refractivity:	95.45
Fraction sp3 Carbons:	0.84
sp3 Carbons:	16

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