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E3G : Summary

Code

E3G

One-letter code

X

Molecule name

ESTRONE BETA-D-GLUCURONIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (14beta)-17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid
OpenEye OEToolkits 1.5.0 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

Formula

C24 H30 O8

Formal charge

0

Molecular weight

446.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C3(C)CCC5c2c(cc(OC1OC(C(=O)O)C(O)C(O)C1O)cc2)CCC5C3CC4
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)ccc34)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1

IUPAC InChI key

FJAZVHYPASAQKM-JBAURARKSA-N
E3G

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned