Metabolite Estriol

Name

Estriol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 288.3814
Monoisotopic: 288.172544634

Chemical Formula

C₁₈H₂₄O₃

InChI Key

PROQIPRRNZUXQM-ZXXIGWHRSA-N

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

IUPAC Name

(1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

SMILES

[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (3 TMS)	GC-MS	splash10-005a-1983000000-2f46d0d29b48132f7670
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ab9-1390000000-492aa66975c4e026b9d8
GC-MS Spectrum - EI-B	GC-MS	splash10-000i-4970000000-1aa2bbf3f32fd687c37d
GC-MS Spectrum - GC-MS	GC-MS	splash10-005a-1983000000-2f46d0d29b48132f7670
Mass Spectrum (Electron Ionization)	MS	splash10-000i-3950000000-c2f0781bc5056d66aaf5
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-0a4i-5900000000-2102cb581ac98fea87b0
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-0a4i-1900000000-1fab12be883127f80c67
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-0a4i-5900000000-2102cb581ac98fea87b0
MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , Positive	LC-MS/MS	splash10-000i-4970000000-1aa2bbf3f32fd687c37d
MS/MS Spectrum - Linear Ion Trap , negative	LC-MS/MS	splash10-000i-0390000000-891430228022fb330b42
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0090000000-5e48af87c838f3f27fed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-adbfcb256b5216665a9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00g0-0970000000-a312c61391dc3db0d7e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-47962aa67572b5eae48d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05n0-0090000000-a4bbade39972deef2a46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vk-0900000000-d6805dd6841f826f5f9f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0090000000-5e48af87c838f3f27fed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-adbfcb256b5216665a9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00g0-0970000000-a312c61391dc3db0d7e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-47962aa67572b5eae48d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05n0-0090000000-a4bbade39972deef2a46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vk-0900000000-d6805dd6841f826f5f9f
1H NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.8088921	predicted	DarkChem Lite v0.1.0
[M-H]-	179.4440921	predicted	DarkChem Lite v0.1.0
[M-H]-	178.5921921	predicted	DarkChem Lite v0.1.0
[M-H]-	179.1051921	predicted	DarkChem Lite v0.1.0
[M-H]-	179.4016	predicted	DeepCCS 1.0 (2019)
[M-H]-	178.8088921	predicted	DarkChem Lite v0.1.0
[M-H]-	179.4440921	predicted	DarkChem Lite v0.1.0
[M-H]-	178.5921921	predicted	DarkChem Lite v0.1.0
[M-H]-	179.1051921	predicted	DarkChem Lite v0.1.0
[M-H]-	179.4016	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.3004921	predicted	DarkChem Lite v0.1.0
[M+H]+	180.8460921	predicted	DarkChem Lite v0.1.0
[M+H]+	181.3761921	predicted	DarkChem Lite v0.1.0
[M+H]+	181.5291921	predicted	DarkChem Lite v0.1.0
[M+H]+	181.54332	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.3004921	predicted	DarkChem Lite v0.1.0
[M+H]+	180.8460921	predicted	DarkChem Lite v0.1.0
[M+H]+	181.3761921	predicted	DarkChem Lite v0.1.0
[M+H]+	181.5291921	predicted	DarkChem Lite v0.1.0
[M+H]+	181.54332	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.3961921	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.8062921	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.1691921	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.45587	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.3961921	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.8062921	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.1691921	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.45587	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000153
ChemSpider: 5553
BindingDB: 50410506
ChEBI: 27974
ChEMBL: CHEMBL193482
ZINC: ZINC000003815418
PharmGKB: PA164769104
PDBe Ligand: ESL
Wikipedia: Estriol

Predicted Properties

Property	Value	Source
Water Solubility	0.119 mg/mL	ALOGPS
logP	2.54	ALOGPS
logP	2.67	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.33	Chemaxon
pKa (Strongest Basic)	-3.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	60.69 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	81.27 m³·mol^-1	Chemaxon
Polarizability	33.08 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Estriol

Structure for Estriol

Collision Cross Sections (CCS)