Metabolite Etoposide glucuronide

Name

Etoposide glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

F65IJO84A1

CAS number

Not Available

Weight

Average: 764.6807
Monoisotopic: 764.216379098

Chemical Formula

C₃₅H₄₀O₁₉

InChI Key

URCVASXWNJQAEH-UHFFFAOYSA-N

InChI

InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)

IUPAC Name

6-{4-[16-({7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl}oxy)-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-10-yl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

COC1=CC(=CC(OC)=C1OC1OC(C(O)C(O)C1O)C(O)=O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=C1C=C1OCOC1=C2

Reactions

Etoposide

Etoposide glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0frb-0254790700-ec61065767904d4efc79
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0100010900-62ca85aaa31b0b1a35e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0209080600-0aef7f77f78c35cb0938
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06vi-2500004900-e07c6a6e5596c6403618
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-0791126400-e09eac27eec8164f0e45
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1539148700-cb06b1b9ffc996b208aa

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	294.5837569	predicted	DarkChem Lite v0.1.0
[M-H]-	246.05347	predicted	DeepCCS 1.0 (2019)
[M+H]+	296.9220569	predicted	DarkChem Lite v0.1.0
[M+H]+	247.91371	predicted	DeepCCS 1.0 (2019)
[M+Na]+	294.4626569	predicted	DarkChem Lite v0.1.0
[M+Na]+	253.65411	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060635
ChemSpider: 3685873

Predicted Properties

Property	Value	Source
Water Solubility	2.3 mg/mL	ALOGPS
logP	0.8	ALOGPS
logP	-0.79	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.05	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	18	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	257.05 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	171.03 m³·mol^-1	Chemaxon
Polarizability	74.72 Å³	Chemaxon
Number of Rings	8	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Etoposide glucuronide

Structure for Etoposide glucuronide

Collision Cross Sections (CCS)