Metabolite Estrone

Name

Estrone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 270.3661
Monoisotopic: 270.161979948

Chemical Formula

C₁₈H₂₂O₂

InChI Key

DNXHEGUUPJUMQT-CBZIJGRNSA-N

InChI

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

IUPAC Name

(3aS,3bR,9bS,11aS)-7-hydroxy-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=C3

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (1 TMS)	GC-MS	splash10-05ox-3951000000-8bc438f505b3cf49b21f
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	GC-MS	splash10-003u-4942000000-a72ea34d85d9d524c247
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)	GC-MS	splash10-0019-8931000000-aad9803af812c7c40f53
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0adl-1970000000-871531490fb22b8fe12f
GC-MS Spectrum - EI-B	GC-MS	splash10-00di-2940000000-2d417e7ecb4a8b87b817
GC-MS Spectrum - EI-B	GC-MS	splash10-00di-0980000000-5b293db89a0f2efeb784
GC-MS Spectrum - GC-MS	GC-MS	splash10-05ox-3951000000-8bc438f505b3cf49b21f
GC-MS Spectrum - GC-MS	GC-MS	splash10-003u-4942000000-a72ea34d85d9d524c247
GC-MS Spectrum - GC-MS	GC-MS	splash10-0019-8931000000-aad9803af812c7c40f53
Mass Spectrum (Electron Ionization)	MS	splash10-00di-2930000000-c99df908474247066a2b
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-00di-0190000000-071e67516e11357ff64e
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-0a4j-4910000000-20e059a7c508ba492af3
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-067i-9700000000-9ff5214f08822f238fa9
MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	LC-MS/MS	splash10-00di-2940000000-3b9744c27d6a3d2eff6e
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-0ukc-2690000000-7afb48e267c7b334213b
MS/MS Spectrum - Linear Ion Trap , negative	LC-MS/MS	splash10-014i-0690000000-a76244de959b06ec896e
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a59-0910000000-4a1bc1cbc90c3e5281e6
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a59-0900000000-0830d4ad43804976f508
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udi-0390000000-41440e74b3f0b5f365d7
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0udi-0390000000-fdc0255246e3a9013d0a
MS/MS Spectrum - , positive	LC-MS/MS	splash10-0a59-2910000000-fc5173d435c3c7fc603c
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-00di-0390000000-25cecb1c4785e7bffd56
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0090000000-5e9a1ab41caf3bdbaa27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-aa82c15c9b146ff073b0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-4940000000-5617e08384cd4b348a7b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-618f4feecc58011dd82d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udr-0090000000-236c75a988c472fd9c3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1900000000-ab92ab333da8c02b6229
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-aa82c15c9b146ff073b0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0090000000-5e9a1ab41caf3bdbaa27
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-4940000000-5617e08384cd4b348a7b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-618f4feecc58011dd82d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udr-0090000000-236c75a988c472fd9c3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1900000000-ab92ab333da8c02b6229
1H NMR Spectrum	1D NMR	Not Applicable
13C 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]-	173.1393473	predicted	DarkChem Lite v0.1.0
[M-H]-	162.8952464	predicted	DarkChem Lite v0.1.0
[M-H]-	173.0936473	predicted	DarkChem Lite v0.1.0
[M-H]-	172.9716473	predicted	DarkChem Lite v0.1.0
[M-H]-	177.81871	predicted	DeepCCS 1.0 (2019)
[M-H]-	173.1393473	predicted	DarkChem Lite v0.1.0
[M-H]-	162.8952464	predicted	DarkChem Lite v0.1.0
[M-H]-	173.0936473	predicted	DarkChem Lite v0.1.0
[M-H]-	172.9716473	predicted	DarkChem Lite v0.1.0
[M-H]-	177.81871	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.6389473	predicted	DarkChem Lite v0.1.0
[M+H]+	174.6442997	predicted	DarkChem Lite v0.1.0
[M+H]+	173.5386473	predicted	DarkChem Lite v0.1.0
[M+H]+	174.1581473	predicted	DarkChem Lite v0.1.0
[M+H]+	180.21426	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.6389473	predicted	DarkChem Lite v0.1.0
[M+H]+	174.6442997	predicted	DarkChem Lite v0.1.0
[M+H]+	173.5386473	predicted	DarkChem Lite v0.1.0
[M+H]+	174.1581473	predicted	DarkChem Lite v0.1.0
[M+H]+	180.21426	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.0156473	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.2148473	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.1836473	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.6687473	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.12682	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.0156473	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.2148473	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.1836473	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.6687473	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.12682	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000145
KEGG Compound: C00468
ChemSpider: 5660
BindingDB: 17289
ChEBI: 17263
ChEMBL: CHEMBL1405
ZINC: ZINC000013509425
PharmGKB: PA449512
PDBe Ligand: J3Z
Wikipedia: Estrone

Predicted Properties

Property	Value	Source
Water Solubility	0.00394 mg/mL	ALOGPS
logP	4.03	ALOGPS
logP	4.31	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.33	Chemaxon
pKa (Strongest Basic)	-5.4	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	37.3 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	79.08 m³·mol^-1	Chemaxon
Polarizability	31.24 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Estrone

Structure for Estrone

Collision Cross Sections (CCS)