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

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diethylstilbestrol

	Properties	Image
MNX_ID	MNXM737357
reference	chebi:41922
formula	C₁₈H₂₀O₂
global charge	0
mol weight	268.356
InChIKey	RGLYKWWBQGJZGM-ISLYRVAYSA-N
InChI	InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
SMILES	CC/C(C1=CC=C(O)C=C1)=C(/CC)C1=CC=C(O)C=C1

MNX internals

InChI (mnx)	InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
SMILES (mnx)	[CH3:1][CH2:3]/[C:17]([C:13]1=[CH:6][CH:10]=[C:15]([OH:19])[CH:9]=[CH:5]1)=[C:18](/[CH2:4][CH3:2])[C:14]1=[CH:8][CH:12]=[C:16]([OH:20])[CH:11]=[CH:7]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:41922 chebi:41922 RGLYKWWBQGJZGM-ISLYRVAYSA-N	diethylstilbestrol (E)-3,4-bis(4-hydroxyphenyl)-3-hexene (E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol 4,4'-(3E)-hex-3-ene-3,4-diyldiphenol 4,4'-dihydroxy-alpha,beta-diethylstilbene DES Diethylstilbestrol Distilbene alpha,alpha'-diethyl-(E)-4,4'-stilbenediol diethylstilbestrolum dietilestilbestrol trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol trans-Diethylstilbesterol trans-Diethylstilbestrol trans-Diethylstilboesterol
kegg.drug:D00577 keggD:D00577 RGLYKWWBQGJZGM-ISLYRVAYSA-N	Diethylstilbestrol (USP/INN) Stilbestrol (TN)
seed.compound:cpd04783 seedM:cpd04783 kegg.compound:C07620 keggC:C07620 RGLYKWWBQGJZGM-ISLYRVAYSA-N	Diethylstilbestrol DES
sabiork.compound:9724 sabiorkM:9724 RGLYKWWBQGJZGM-ISLYRVAYSA-N	Diethylstilbestrol DES Diethylstilboestrol
hmdb:HMDB0302859 RGLYKWWBQGJZGM-ISLYRVAYSA-N	Estrogen (e)-3,4-Bis(4-hydroxyphenyl)-3-hexene (e)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol 4,4'-Dihydroxy-a,b-diethylstilbene 4,4'-Dihydroxy-alpha,beta-diethylstilbene 4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol APS brand OF diethylstilbestrol Agostilben Apstil CO-Pharma brand OF diethylstilbestrol DES Diethylstilbestrol, (Z)-isomer Diethylstilbestrol, disodium salt Diethylstilbestrolum Dietilestilbestrol Distilbene Estrogen, stilbene Gerda brand OF diethylstilbestrol Stilbene estrogen Stilbestrol Tampovagan a,Alpha'-diethyl-(e)-4,4'-stilbenediol alpha,Alpha'-diethyl-(e)-4,4'-stilbenediol alpha,alpha'-diethyl-(e)-4,4'-stilbenediol co Pharma brand OF diethylstilbestrol estrogen trans-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol trans-Diethylstilbesterol trans-Diethylstilbestrol trans-Diethylstilboesterol
chebi:41920 chebi:4531 keggC:M_C07620 keggD:M_D00577 seedM:M_cpd04783	secondary/obsolete/fantasy identifier