MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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estrone 3-sulfate

	Properties	Image
MNX_ID	MNXM727399
reference	chebi:60050
formula	C₁₈H₂₁O₅S
global charge	-1
mol weight	349.428
InChIKey	JKKFKPJIXZFSSB-CBZIJGRNSA-M
InChI	InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1
SMILES	C[C@]12CC[C@@H]3C4=C(C=C(OS(=O)(=O)[O-])C=C4)CC[C@H]3[C@@H]1CCC2=O

MNX internals

InChI (mnx)	InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
SMILES (mnx)	[CH3:1][C@:18]12[CH2:9][CH2:8][C@@H:14]3[C:13]4=[CH:5][CH:3]=[C:12]([O:23][S:24]([OH:20])(=[O:21])=[O:22])[CH:10]=[C:11]4[CH2:2][CH2:4][C@H:15]3[C@@H:16]1[CH2:6][CH2:7][C:17]2=[O:19]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	22
in models (compartimentalized)	26

Similar chemical compounds in external resources
Identifier	Description
CHEBI:60050 chebi:60050 JKKFKPJIXZFSSB-CBZIJGRNSA-M	estrone 3-sulfate 17-oxoestra-1,3,5(10)-trien-3-yl sulfate estrone 3-sulfate anion estrone 3-sulfate(1-)
bigg.metabolite:estrones biggM:estrones sabiork.compound:6255 sabiorkM:6255 kegg.compound:C02538 keggC:C02538 JKKFKPJIXZFSSB-CBZIJGRNSA-M JKKFKPJIXZFSSB-CBZIJGRNSA-N	Estrone 3-sulfate
seed.compound:cpd01669 seedM:cpd01669 JKKFKPJIXZFSSB-CBZIJGRNSA-M	Estrone 3-sulfate estrone 3-sulfate estrone-3-sulfate estrone-sulfate evex oestrone sulphate
hmdb:HMDB0001425 JKKFKPJIXZFSSB-CBZIJGRNSA-N	Estrone sulfate 3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfate 3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfuric acid 3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate 3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphuric acid Conestoral Estrogenic substances Estrone Estrone hydrogen sulfate Estrone hydrogen sulphate Estrone 3-sulfate Estrone 3-sulphate Estrone hydrogen sulfate Estrone hydrogen sulfuric acid Estrone hydrogen sulphate Estrone hydrogen sulphuric acid Estrone sulfate sodium Estrone sulfate, 14C-labeled Estrone sulfate, 16-(14)C-labeled Estrone sulfate, ammonium salt Estrone sulfate, potassium salt Estrone sulfate, sodium salt Estrone sulfuric acid Estrone sulphate Estrone sulphate sodium Estrone sulphuric acid Estrone-3-sulfate Estrone-3-sulphate Evex Oestrone sulphate Ogen Potassium estrone sulfate Premarin Sodium estrone 3-monosulfate Sodium estrone 3-monosulphate Sodium estrone 3-sulfate Sodium estrone 3-sulphate Sodium estrone sulfate [(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid
SLM:000597673 slm:000597673 JKKFKPJIXZFSSB-CBZIJGRNSA-M	estrone 3-sulfate
vmhM:estrones vmhmetabolite:estrones JKKFKPJIXZFSSB-CBZIJGRNSA-M	estrone 3-sulfate(1-) [(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid
lipidmaps:LMST02010043 lipidmapsM:LMST02010043 JKKFKPJIXZFSSB-CBZIJGRNSA-N	estrone 3-sulfate 17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate 3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulfate Estrone 3-sulfate O2 S ST 18:4 estrone 3-sulfate estrone hydrogen sulfate estrone sulfate
reactome:R-ALL-176501 reactomeM:R-ALL-176501 reactome:R-ALL-561076 reactomeM:R-ALL-561076 CHEBI:17474 chebi:17474 JKKFKPJIXZFSSB-CBZIJGRNSA-N	estrone 3-sulfate 17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate 3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate Estrone 3-sulfate estrone hydrogen sulfate estrone sulfate estrone sulphate
metacyc.compound:ESTRONE-SULFATE metacycM:ESTRONE-SULFATE JKKFKPJIXZFSSB-CBZIJGRNSA-M	estrone 3-sulfate evex oestrone sulphate
hmdb:HMDB01425 chebi:14221 chebi:23972 chebi:4871 biggM:M_estrones keggC:M_C02538 seedM:M_cpd01669 vmhM:M_estrones	secondary/obsolete/fantasy identifier