estrone 3-sulfate

Chemical Formula:

C₁₈H₂₁O₅S

Molecular Weight:

349.421 Daltons

Monoisotopic Mass:

350.1187945067 Daltons

SMILES:

CC23(CC[CH]1(C4(C=CC(OS([O-])(=O)=O)=CC(CC[CH]1[CH](CCC(=O)2)3)=4)))

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

InChIKey:

JKKFKPJIXZFSSB-CBZIJGRNSA-M

Synonyms

evex
oestrone sulphate

Databases

MetaCyc: ESTRONE-SULFATE

RefMet: Estrone 3-sulfate

ChEBI: 60050

PubChem (CID): 20056857 3001028

HMDB: HMDB01425

ChemSpider: 3315400

KEGG: C02538

CAS: 481-97-0

Reactome: 176501

Seed: cpd01669

MetaNetX: MNXM1230