Metabolite Estradiol

Name
Estradiol
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 272.382
Monoisotopic: 272.177630012
Chemical Formula
C18H24O2
InChI Key
VOXZDWNPVJITMN-ZBRFXRBCSA-N
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
IUPAC Name
(1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-017r-1791100000-7b16254894cdcb8ee86d
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-1490000000-9f16d080d50dcea52de4
GC-MS Spectrum - EI-BGC-MSsplash10-00di-1980000000-b2dec84718861de189ec
GC-MS Spectrum - EI-BGC-MSsplash10-00di-3940000000-f3692a81f624f15d3e0b
GC-MS Spectrum - EI-BGC-MSsplash10-00di-0960000000-be4e96105398cb805cd9
GC-MS Spectrum - EI-BGC-MSsplash10-00di-0790000000-5c858378c15135811824
GC-MS Spectrum - GC-MSGC-MSsplash10-017r-1791100000-7b16254894cdcb8ee86d
Mass Spectrum (Electron Ionization)MSsplash10-075a-2920000000-10218bfa5b56f829853e
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-05fr-0590000000-1dd83cbcb3d21edfbdbd
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-0a4i-2900000000-f3279d6cdab9cf3800fd
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-0a4i-8900000000-0efe28378f612aab8c3d
MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , PositiveLC-MS/MSsplash10-00di-1980000000-b2dec84718861de189ec
MS/MS Spectrum - EI-B (HITACHI RMU-6E) , PositiveLC-MS/MSsplash10-00di-3940000000-f3692a81f624f15d3e0b
MS/MS Spectrum - EI-B (HITACHI M-52) , PositiveLC-MS/MSsplash10-00di-0960000000-be4e96105398cb805cd9
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-00di-0790000000-5c83456da6e28375ad51
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-00di-0490000000-c3c4658cfae36bedff30
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-1900000000-51d28e077b0aefa6aa1c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-2900000000-a22a9233ffbb9eb05a1b
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0960000000-d2ee002f4c0363c04e83
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0960000000-2ad7c6e17386448419df
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0190000000-b3324688803523875036
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-5970747764bd1391238c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-6dc5ef25f558b1c09488
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-2930000000-d99b1d98f86e2cf78ab7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fki-0090000000-9336cb8954e9e5d091b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-91b2c3a1ee4cb9012740
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0190000000-b3324688803523875036
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-5970747764bd1391238c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-6dc5ef25f558b1c09488
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-2930000000-d99b1d98f86e2cf78ab7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fki-0090000000-9336cb8954e9e5d091b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-91b2c3a1ee4cb9012740
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.5700626
predicted
DarkChem Lite v0.1.0
[M-H]-165.5079812
predicted
DarkChem Standard v0.1.0
[M-H]-173.9330626
predicted
DarkChem Lite v0.1.0
[M-H]-174.1852626
predicted
DarkChem Lite v0.1.0
[M-H]-173.5437626
predicted
DarkChem Lite v0.1.0
[M-H]-179.48979
predicted
DeepCCS 1.0 (2019)
[M-H]-173.5700626
predicted
DarkChem Lite v0.1.0
[M-H]-165.5079812
predicted
DarkChem Standard v0.1.0
[M-H]-173.9330626
predicted
DarkChem Lite v0.1.0
[M-H]-174.1852626
predicted
DarkChem Lite v0.1.0
[M-H]-173.5437626
predicted
DarkChem Lite v0.1.0
[M-H]-179.48979
predicted
DeepCCS 1.0 (2019)
[M+H]+173.2451626
predicted
DarkChem Lite v0.1.0
[M+H]+174.4453626
predicted
DarkChem Lite v0.1.0
[M+H]+174.8550626
predicted
DarkChem Lite v0.1.0
[M+H]+175.5412626
predicted
DarkChem Lite v0.1.0
[M+H]+176.3153626
predicted
DarkChem Lite v0.1.0
[M+H]+181.88535
predicted
DeepCCS 1.0 (2019)
[M+H]+173.2451626
predicted
DarkChem Lite v0.1.0
[M+H]+174.4453626
predicted
DarkChem Lite v0.1.0
[M+H]+174.8550626
predicted
DarkChem Lite v0.1.0
[M+H]+175.5412626
predicted
DarkChem Lite v0.1.0
[M+H]+176.3153626
predicted
DarkChem Lite v0.1.0
[M+H]+181.88535
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.6227626
predicted
DarkChem Lite v0.1.0
[M+Na]+174.0896626
predicted
DarkChem Lite v0.1.0
[M+Na]+173.6954626
predicted
DarkChem Lite v0.1.0
[M+Na]+173.9142626
predicted
DarkChem Lite v0.1.0
[M+Na]+173.7254626
predicted
DarkChem Lite v0.1.0
[M+Na]+187.79787
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.6227626
predicted
DarkChem Lite v0.1.0
[M+Na]+174.0896626
predicted
DarkChem Lite v0.1.0
[M+Na]+173.6954626
predicted
DarkChem Lite v0.1.0
[M+Na]+173.9142626
predicted
DarkChem Lite v0.1.0
[M+Na]+173.7254626
predicted
DarkChem Lite v0.1.0
[M+Na]+187.79787
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000151
KEGG Compound
C00951
ChemSpider
5554
BindingDB
17292
ChEBI
16469
ChEMBL
CHEMBL135
ZINC
ZINC000013520815
PharmGKB
PA449503
PDBe Ligand
EST
Wikipedia
Estradiol
Predicted Properties
PropertyValueSource
Water Solubility0.0213 mg/mLALOGPS
logP3.57ALOGPS
logP3.75Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.33Chemaxon
pKa (Strongest Basic)-0.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity79.9 m3·mol-1Chemaxon
Polarizability32.12 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon