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1228-72-4 | Estra-1,3,5(10)-triene-3,16,17-triol, (16α,17α)-
CAS No: 1228-72-4 Catalog No: AG000JIE MDL No:
Product Description
Catalog Number:
AG000JIE
Chemical Name:
Estra-1,3,5(10)-triene-3,16,17-triol, (16α,17α)-
CAS Number:
1228-72-4
Molecular Formula:
C18H24O3
Molecular Weight:
288.3814
IUPAC Name:
(8R,9S,13S,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
InChI:
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChI Key:
PROQIPRRNZUXQM-PNVOZDDCSA-N
SMILES:
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C
UNII:
4G7IHY560Z
NSC Number:
84051
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
288.173g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
288.387g/mol
Monoisotopic Mass:
288.173g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Urinary estrogens and estrogen metabolites and subsequent risk of breast cancer among premenopausal women. | Cancer research 20120201 |
| Regulated phosphorylation of a major UDP-glucuronosyltransferase isozyme by tyrosine kinases dictates endogenous substrate selection for detoxification. | The Journal of biological chemistry 20110114 |
| Metabolic alteration of urinary steroids in pre- and post-menopausal women, and men with papillary thyroid carcinoma. | BMC cancer 20110101 |
| The normal breast microenvironment of premenopausal women differentially influences the behavior of breast cancer cells in vitro and in vivo. | BMC medicine 20100101 |
| Comparison of estrogens and estrogen metabolites in human breast tissue and urine. | Reproductive biology and endocrinology : RB&E 20100101 |
| Effects of a breast-health herbal formula supplement on estrogen metabolism in pre- and post-menopausal women not taking hormonal contraceptives or supplements: a randomized controlled trial. | Breast cancer : basic and clinical research 20100101 |
| Hmrbase: a database of hormones and their receptors. | BMC genomics 20090101 |
| Past oral contraceptive use and current dietary soy isoflavones influence estrogen metabolism in postmenopausal monkeys (Macaca fascicularis). | Cancer epidemiology, biomarkers & prevention : a publication of the American Association for Cancer Research, cosponsored by the American Society of Preventive Oncology 20081001 |
| Quantitative measurement of endogenous estrogens and estrogen metabolites in human serum by liquid chromatography-tandem mass spectrometry. | Analytical chemistry 20071015 |
| Substrate specificity of the human UDP-glucuronosyltransferase UGT2B4 and UGT2B7. Identification of a critical aromatic amino acid residue at position 33. | The FEBS journal 20070301 |
| A liquid chromatography-mass spectrometry method for the quantitative analysis of urinary endogenous estrogen metabolites. | Nature protocols 20070101 |
| Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. | Journal of molecular graphics & modelling 20061101 |
| Analysis of fifteen estrogen metabolites using packed column supercritical fluid chromatography-mass spectrometry. | Analytical chemistry 20060301 |
| Differential effect of estrogen receptor alpha and beta agonists on the receptor for advanced glycation end product expression in human microvascular endothelial cells. | Biochimica et biophysica acta 20050930 |
| Effects of estrogens and metabolites on endometrial carcinogenesis in young adult mice initiated with N-ethyl-N'-nitro-N-nitrosoguanidine. | Cancer letters 20040728 |
| 17-epiestriol, an estrogen metabolite, is more potent than estradiol in inhibiting vascular cell adhesion molecule 1 (VCAM-1) mRNA expression. | The Journal of biological chemistry 20030404 |
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