estradiol-17-α-3-D-glucuronoside

Chemical Formula:

C₂₄H₃₁O₈

Molecular Weight:

447.504 Daltons

Monoisotopic Mass:

448.20971800399997 Daltons

SMILES:

CC23(CCC1(C4(=CC=C(C=C(CCC1C(CCC(O)2)3)4)OC5(OC(C(=O)[O-])C(O)C(O)C(O)5))))

InChI:

1S/C24H32O8/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/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14?,15?,16?,17-,18+,19+,20-,21+,23+,24?/m1/s1

InChIKey:

MUOHJTRCBBDUOW-NTYHXGCWSA-M

Databases

MetaCyc: ESTRADIOL-ETCETERA-GLUCURONOSIDE

ChEBI: 15822

HMDB: HMDB10349

PubChem (CID): 25203565

KEGG: C04300

Seed: cpd02640

MetaNetX: MNXM4258