Metabolite 2-hydroxyestrone

Name

2-hydroxyestrone

Description

Not Available

Structure

Similar Structures

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

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06vr-1980000000-fe43c8c5b3a4d07200c9
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-0w2i-0798000000-41a67b9322f4b2428372
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-0f92-1920000000-1852b9bae72a1d8a9dc8
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-0zfs-2930000000-5911e48b958d80b00d92
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0090000000-117307bfc766eadb907f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-45f869f3dc5201fb0706
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o1-9880000000-75fd644aa7ea1d54a5b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-3a4481ab24130f65a893
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-0090000000-8578410e612801084605
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02dj-0900000000-897aac0925624ce9edc3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0090000000-117307bfc766eadb907f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-45f869f3dc5201fb0706
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o1-9880000000-75fd644aa7ea1d54a5b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-3a4481ab24130f65a893
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-0090000000-8578410e612801084605
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02dj-0900000000-897aac0925624ce9edc3
1H 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]-	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)

External Links

Human Metabolome Database: HMDB0000343
KEGG Compound: C05298
ChemSpider: 389514
ChEBI: 1156
ChEMBL: CHEMBL1627343
ZINC: ZINC000004096681
Wikipedia: 2-Hydroxyestrone

Predicted Properties

Property	Value	Source
logP	4.01	Chemaxon
pKa (Strongest Acidic)	9.67	Chemaxon
pKa (Strongest Basic)	-6.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	57.53 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	81.06 m³·mol^-1	Chemaxon
Polarizability	32.22 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 2-hydroxyestrone

Structure for 2-hydroxyestrone

Collision Cross Sections (CCS)