Metabolite Retinyl beta-glucuronide

Name

Retinyl beta-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 462.5757
Monoisotopic: 462.26175357

Chemical Formula

C₂₆H₃₈O₇

InChI Key

IYHVRAMISWFIRU-GMBUFXMQSA-N

InChI

InChI=1S/C26H38O7/c1-16(11-12-19-18(3)10-7-14-26(19,4)5)8-6-9-17(2)13-15-32-25-22(29)20(27)21(28)23(33-25)24(30)31/h6,8-9,11-13,20-23,25,27-29H,7,10,14-15H2,1-5H3,(H,30,31)/b9-6+,12-11+,16-8-,17-13-/t20-,21-,22+,23-,25+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

O[C@@H]1[C@@H](O)[C@H](OC\C=C(\C)/C=C/C=C(/C)\C=C\C2=C(C)CCCC2(C)C)O[C@H](C(O)=O)[C@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0007-9417500000-fb337d0040baffcd1d91
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xr-0951400000-5af63e1e5291c7796e50
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0210900000-1dfa7f522539e2e3a2c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08p1-5934600000-3a8de01ab5e1cc671e9e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0940100000-8637858d0eb8dd0e16ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05tg-5895200000-ea29776a197f0e065c33
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03yi-0940100000-50af3f942f7914889425

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.0735296	predicted	DarkChem Lite v0.1.0
[M-H]-	212.32872	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.5869296	predicted	DarkChem Lite v0.1.0
[M+H]+	214.72429	predicted	DeepCCS 1.0 (2019)
[M+Na]+	229.8295296	predicted	DarkChem Lite v0.1.0
[M+Na]+	220.63683	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010340
ChemSpider: 4945190
ChEBI: 88739
ZINC: ZINC000033955058

Predicted Properties

Property	Value	Source
Water Solubility	0.0394 mg/mL	ALOGPS
logP	3.93	ALOGPS
logP	3.24	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.58	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	116.45 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	130.2 m³·mol^-1	Chemaxon
Polarizability	51.71 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Retinyl beta-glucuronide

Structure for Retinyl beta-glucuronide

Collision Cross Sections (CCS)