Metabolite Deoxydaunorubicinol aglycone-13-O-β-glucuronide

Name

Deoxydaunorubicinol aglycone-13-O-β-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 576.507
Monoisotopic: 576.147905582

Chemical Formula

C₂₇H₂₈O₁₄

InChI Key

OLRHBVRBTWUNTF-UEGHOENZSA-N

InChI

InChI=1S/C27H28O14/c1-9(40-41-26-23(34)21(32)22(33)24(39-26)25(35)36)27(37)7-6-10-12(8-27)19(30)15-16(17(10)28)20(31)14-11(18(15)29)4-3-5-13(14)38-2/h3-5,9,21-24,26,28,30,32-34,37H,6-8H2,1-2H3,(H,35,36)/t9?,21-,22-,23+,24-,26?,27+/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-({1-[(2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl}peroxy)oxane-2-carboxylic acid

SMILES

COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(CC3)C(C)OOC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(O)=C1C2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0003090000-627f4690c53bf3a44328
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000090000-971ba2716ef53cffc060
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0307090000-c2831b07b9d1fde7b75f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-8621690000-91c9630d73362773754c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05p9-1023920000-a96d0e64ad4723e5aede
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0adr-6212390000-adffd23efb0041206bcb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.61009	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.4993	predicted	DeepCCS 1.0 (2019)
[M+Na]+	227.10513	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.51 mg/mL	ALOGPS
logP	0.9	ALOGPS
logP	1.9	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.31	Chemaxon
pKa (Strongest Basic)	-3.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	14	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	229.74 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	134.69 m³·mol^-1	Chemaxon
Polarizability	55.87 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Deoxydaunorubicinol aglycone-13-O-β-glucuronide

Structure for Deoxydaunorubicinol aglycone-13-O-β-glucuronide

Collision Cross Sections (CCS)