RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138915
RefMet name	16alpha,17beta-Estriol 16-(beta-D-glucuronide)
Systematic name	estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide
Synonyms	PubChem Synonyms
Sum Composition	ST 18:3;O3;GlcA	View other entries in RefMet with this sum composition
Exact mass	464.204635 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C24H32O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36906 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8 ,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKey	FQYGGFDZJFIDPU-JRSYHJKYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Distribution of 16alpha,17beta-Estriol 16-(beta-D-glucuronide) in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 16alpha,17beta-Estriol 16-(beta-D-glucuronide)
External Links
Pubchem CID	122281
LIPID MAPS	LMST05010008
ChEBI ID	766
KEGG ID	C05504
HMDB ID	HMDB0006766
Chemspider ID	109041
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 16alpha,17beta-Estriol 16-(beta-D-glucuronide)

Rxn ID	KEGG Reaction	Enzyme
R04683	UDP-glucuronate + Estriol <=> UDP + 16-Glucuronide-estriol	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing 16alpha,17beta-Estriol 16-(beta-D-glucuronide)

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	1