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16alpha,17beta-estriol 16-O-(beta-D-glucuronate)

PropertiesImage
MNX_IDMNXM1103684 Image of MNXM1103684
referencechebi:136650
formulaC24H31O9
global charge-1
mol weight463.503
InChIKeyFQYGGFDZJFIDPU-JRSYHJKYSA-M
InChIInChI=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)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
SMILESC[C@]12CC[C@@H]3C4=C(C=C(O)C=C4)CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM1103684
SMILES (mnx)[CH3:1][C@:24]12[CH2:7][CH2:6][C@@H:13]3[C:12]4=[CH:5][CH:3]=[C:11]([OH:25])[CH:8]=[C:10]4[CH2:2][CH2:4][C@H:14]3[C@@H:15]1[CH2:9][C@@H:16]([O:32][C@H:23]1[C@H:19]([OH:28])[C@@H:17]([OH:26])[C@H:18]([OH:27])[C@@H:20]([C:22](=[O:30])[OH:31])[O:33]1)[C@@H:21]2[OH:29]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:136650
chebi:136650
FQYGGFDZJFIDPU-JRSYHJKYSA-M 		16alpha,17beta-estriol 16-O-(beta-D-glucuronate)
16alpha,17beta-estriol 16-O-(beta-D-glucuronide)(1-)
3,17beta-dihydroxyestra-1,3,5(10)-trien-16alpha-yl beta-D-glucopyranosiduronate
estriol 16-O-(beta-D-glucuronide)(1-)

bigg.metabolite:estriolglc
biggM:estriolglc
FQYGGFDZJFIDPU-JRSYHJKYSA-N 		16-Glucuronide-estriol

vmhM:estriolglc
vmhmetabolite:estriolglc
FQYGGFDZJFIDPU-JRSYHJKYSA-N 		16-Glucuronide-estriol
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

seed.compound:cpd03278
seedM:cpd03278
kegg.compound:C05504
keggC:C05504
FQYGGFDZJFIDPU-JRSYHJKYSA-M
FQYGGFDZJFIDPU-JRSYHJKYSA-N 		16-Glucuronide-estriol
16alpha,17beta-Estriol 16-(beta-D-glucuronide)

lipidmaps:LMST05010008
lipidmapsM:LMST05010008
FQYGGFDZJFIDPU-JRSYHJKYSA-N 		16alpha,17beta-Estriol 16-(beta-D-glucuronide)
GlcA
O3
ST 18:3
estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide

SLM:000597773
slm:000597773
FQYGGFDZJFIDPU-JRSYHJKYSA-M 		16alpha,17beta-estriol 16-O-(beta-D-glucuronate)
hmdb:HMDB0006766
FQYGGFDZJFIDPU-JRSYHJKYSA-N 		Estriol-16-Glucuronide
(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
16-Glucuronide-estriol
16a,17b-Estriol 16-(b-D-glucuronide)
16a,17b-Estriol 16-O-(b-D-glucuronide)
16alpha,17beta-Estriol 16-(beta-D-glucuronide)
16alpha,17beta-Estriol 16-(beta-delta-glucuronide)
16alpha,17beta-Estriol 16-O-(beta-D-glucuronide)
16alpha,17beta-estriol 16-(beta-D-glucuronide)
16alpha,17beta-estriol 16-O-(beta-D-glucuronide)
3,17 beta-Dihydroxy-1,3,5(10)-estratrien-16 alpha-yl-beta-D-glucopyranosiduronic acid
Estra-1,3,5(10)-triene-3,16a,17b-triol 16-D-glucuronide
Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide
Estriol-16 alpha-(beta-D-glucuronide)
Estriol-16 alpha-(beta-D-glucuronide), sodium salt
Estriol-16 alpha-glucuronide
Estriol-16-(beta-D-glucuronide), (16beta,17beta)-isomer
Estriol-16-glucosiduronate
Estriol-16-glucosiduronic acid
Estriol-16a-glucuronide
Estriol-16alpha-glucuronide
Oestriol-16a-glucuronide
Oestriol-16alpha-glucuronide

CHEBI:766
chebi:766
FQYGGFDZJFIDPU-JRSYHJKYSA-N 		estriol 16-O-(beta-D-glucuronide)
16-Glucuronide-estriol
16alpha,17beta-Estriol 16-(beta-D-glucuronide)
16alpha,17beta-estriol 16-O-(beta-D-glucuronide)
3,17beta-dihydroxyestra-1,3,5(10)-trien-16alpha-yl beta-D-glucopyranosiduronic acid
Estriol-16-glucosiduronate
Estriol-16alpha-glucuronide
Oestriol-16alpha-glucuronide
estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide

hmdb:HMDB06766
biggM:M_estriolglc
keggC:M_C05504
seedM:M_cpd03278
vmhM:M_estriolglc 		secondary/obsolete/fantasy identifier