Metabolite 2-hydroxyestrone

Name
2-hydroxyestrone
Description
Not Available
Structure
Synonyms
Not Available
UNII
UQS3A06ILY
CAS number
362-06-1
Weight
Average: 286.3655
Monoisotopic: 286.15689457
Chemical Formula
C18H22O3
InChI Key
SWINWPBPEKHUOD-JPVZDGGYSA-N
InChI
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
IUPAC Name
(3aS,3bR,9bS,11aS)-7,8-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-06vr-1980000000-fe43c8c5b3a4d07200c9
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0w2i-0798000000-41a67b9322f4b2428372
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-0f92-1920000000-1852b9bae72a1d8a9dc8
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-0zfs-2930000000-5911e48b958d80b00d92
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0090000000-117307bfc766eadb907f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-45f869f3dc5201fb0706
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o1-9880000000-75fd644aa7ea1d54a5b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-3a4481ab24130f65a893
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-0090000000-8578410e612801084605
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02dj-0900000000-897aac0925624ce9edc3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0090000000-117307bfc766eadb907f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-45f869f3dc5201fb0706
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o1-9880000000-75fd644aa7ea1d54a5b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-3a4481ab24130f65a893
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-0090000000-8578410e612801084605
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02dj-0900000000-897aac0925624ce9edc3
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.7025363
predicted
DarkChem Lite v0.1.0
[M-H]-177.5286363
predicted
DarkChem Lite v0.1.0
[M-H]-177.7025363
predicted
DarkChem Lite v0.1.0
[M-H]-177.5286363
predicted
DarkChem Lite v0.1.0
[M-H]-176.52565
predicted
DeepCCS 1.0 (2019)
[M-H]-176.52565
predicted
DeepCCS 1.0 (2019)
[M+H]+179.2124363
predicted
DarkChem Lite v0.1.0
[M+H]+178.4786363
predicted
DarkChem Lite v0.1.0
[M+H]+179.2124363
predicted
DarkChem Lite v0.1.0
[M+H]+178.4786363
predicted
DarkChem Lite v0.1.0
[M+H]+178.92122
predicted
DeepCCS 1.0 (2019)
[M+H]+178.92122
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.7753363
predicted
DarkChem Lite v0.1.0
[M+Na]+178.2666363
predicted
DarkChem Lite v0.1.0
[M+Na]+177.7753363
predicted
DarkChem Lite v0.1.0
[M+Na]+178.2666363
predicted
DarkChem Lite v0.1.0
[M+Na]+185.4908
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.4908
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000343
KEGG Compound
C05298
ChemSpider
389514
ChEBI
1156
ChEMBL
CHEMBL1627343
ZINC
ZINC000004096681
Wikipedia
2-Hydroxyestrone
Predicted Properties
PropertyValueSource
logP4.01Chemaxon
pKa (Strongest Acidic)9.67Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity81.06 m3·mol-1Chemaxon
Polarizability32.22 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon