Estrone 3-sulfate sodium salt - ≥98% , CAS No.438-67-5

CAS: 438-67-5 Cat. No.: E342933 Molecular Weight: 372.41 EC Number: 207-120-4

GRADE & PURITY ≥98%

Synonyms

1,3,5(10)-ESTRATRIEN-3-OL-17-ONE SULPHATE, SODIUM SALT | ESTRONE SODIUM SULFATE [VANDF] | HMS2232J23 | SMR000058772 | Estrone 3-sulfate sodium salt | Estrone sulfate sodium | Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, sodium salt | Etoposide; VP-16 | Es

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 3, 5(10)-ESTRATRIEN-3-OL-17-ONE SULPHATE, SODIUM SALT | ESTRONE SODIUM SULFATE [VANDF] | HMS2232J23 | SMR000058772 | Estrone 3-sulfate sodium salt | Estrone sulfate sodium | Estra-1, 3, 5(10)-trien-17-one, 3-(sulfooxy)-, sodium salt | Etoposide; VP-16 | Es

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Estrone sulfate, a biologically inactive form of estrogen, is a major circulating plasma estrogen that is converted into the biologically active estrogen, estrone (E1) by steroid sulfatase (STS). strone sulfate can be used for the research of breast cance

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769539
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769539
• Canonical Smiles: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
• InChIKey: VUCAHVBMSFIGAI-ZFINNJDLSA-M
• INCHI: 1S/C18H22O5S.Na/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);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• Molecular Weight: 372.41
• Reaxy-Rn: 51949012
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51949012&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Sulfated steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Sulfated steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfated steroids
• Alternative Parents: Estrane steroids 17-oxosteroids Phenanthrenes and derivatives Tetralins Arylsulfates Sulfuric acid monoesters Ketones Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Sulfated steroid skeleton - Estrane-skeleton - 17-oxosteroid - Oxosteroid - Phenanthrene - Arylsulfate - Tetralin - Benzenoid - Sulfuric acid ester - Sulfate-ester - Sulfuric acid monoester - Organic sulfuric acid or derivatives - Ketone - Organic alkali metal salt - Carbonyl group - Organic salt - Organic sodium salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
• External Descriptors: organic sodium salt - steroid sulfate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol (19.60 - 20.40 mg/mL).
• Sensitivity: Moisture sensitive
• Melt Point(°C): 230-233° C
• Molecular Weight: 372.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 372.101 Da
• Monoisotopic Mass: 372.101 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 630.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Yang Wenjuan, Tang Sidi, Xu Rubing, Zhang Lu, Zhou Zihao, Yang Yong, Li Yanyan, Xiang Haibo.  (2024)  LC-MS based metabolomics identification of natural metabolites against Fusarium oxysporum.  Frontiers in Plant Science,      [PMID:39290733] [10.3389/fpls.2024.1435963]

2. Hong Wei, Heyuan Zhu, Wei Ying, Hilde Janssens, Miroslav Kvasnica, Johan M. Winne, Yongxiang Gao, Jiří Friml, Qian Ma, Shutang Tan, Xin Liu, Eugenia Russinova, Linfeng Sun.  (2024)  Structural insights into brassinosteroid export mediated by the Arabidopsis ABC transporter ABCB1.  Plant Communications,      [PMID:39497419] [10.1016/j.xplc.2024.101181]

3. Wei Ying, Yaowei Wang, Hong Wei, Yongming Luo, Qian Ma, Heyuan Zhu, Hilde Janssens, Nemanja Vukašinović, Miroslav Kvasnica, Johan M. Winne, Yongxiang Gao, Shutang Tan, Jiří Friml, Xin Liu, Eugenia Russinova, Linfeng Sun.  (2024)  Structure and function of the Arabidopsis ABC transporter ABCB19 in brassinosteroid export.  SCIENCE,  383  (6689):   [PMID:38513023] [10.1126/science.adj4591]

4. Yingchao Liu, Jiahui Bai, Xiaoxia Dong, Yuqi Cao, Mingmai Bao, Yingjie Lu, Hui Zeng, Lixing Zhan, Yinlong Guo.  (2024)  Online Charge-Generation Derivatization by Electrochemical Radical Cations of Thianthrene: Mass Spectrometry Imaging of Estrogens in Biological Tissues.  ANALYTICAL CHEMISTRY,      [PMID:39031066] [10.1021/acs.analchem.4c02086]