Your query length is too long, it must be less than 500 characters.

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)