Metabolite Dehydroepiandrosterone 3-glucuronide

Name

Dehydroepiandrosterone 3-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 464.5485
Monoisotopic: 464.241018128

Chemical Formula

C₂₅H₃₆O₈

InChI Key

GLONBVCUAVPJFV-PCDHEYSGSA-N

InChI

InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Prasterone

Dehydroepiandrosterone 3-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002s-6264900000-e429a8eec8c17e65edcf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0010900000-f20f3741b2cad32476ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-f36f2bd4130eddf65a9e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fdk-0391600000-85994cc5d70565d497d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-6402900000-c34336e708ac104a2b4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-8629100000-aa619ab3519c09533dec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0659100000-dd79e7d3a1b0bb0c054a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.0350421	predicted	DarkChem Lite v0.1.0
[M-H]-	217.0225421	predicted	DarkChem Lite v0.1.0
[M-H]-	200.88858	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.1102421	predicted	DarkChem Lite v0.1.0
[M+H]+	218.3855421	predicted	DarkChem Lite v0.1.0
[M+H]+	202.60529	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.9847421	predicted	DarkChem Lite v0.1.0
[M+Na]+	216.6555421	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.76213	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010348
ChemSpider: 413525
BindingDB: 50420254
ChEBI: 68834
ChEMBL: CHEMBL2074982
ZINC: ZINC000040165247

Predicted Properties

Property	Value	Source
Water Solubility	0.287 mg/mL	ALOGPS
logP	2.09	ALOGPS
logP	1.91	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.43	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	133.52 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	116.94 m³·mol^-1	Chemaxon
Polarizability	49.62 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Dehydroepiandrosterone 3-glucuronide

Structure for Dehydroepiandrosterone 3-glucuronide

Collision Cross Sections (CCS)