Metabolite Demethyl deoxydaunorubicinol aglycone-4-O-β-glucuronide

Name

Demethyl deoxydaunorubicinol aglycone-4-O-β-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 562.48
Monoisotopic: 562.132255517

Chemical Formula

C₂₆H₂₆O₁₄

InChI Key

MARXASWZFUHFFL-QFGOECGOSA-N

InChI

InChI=1S/C26H26O14/c1-8(27)26(37)6-5-9-11(7-26)18(30)14-15(16(9)28)19(31)13-10(17(14)29)3-2-4-12(13)39-40-25-22(34)20(32)21(33)23(38-25)24(35)36/h2-4,8,20-23,25,27-28,30,32-34,37H,5-7H2,1H3,(H,35,36)/t8?,20-,21-,22+,23-,25?,26+/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]peroxy}oxane-2-carboxylic acid

SMILES

CC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(OOC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=C3)C(=O)C1=C2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fs-0000090000-b4108ed69ca69541c634
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0200090000-f53d654fd8fb60b6ca74
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f92-0001190000-6aeb738ae04c80f13398
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0cdj-5404970000-604ecd90e8dfbc2385c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0mdj-0005920000-b690d923de8eff99b0fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0rki-3109110000-cbb32d383955c849a200

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.27473	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.09962	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.70546	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.4 mg/mL	ALOGPS
logP	0.29	ALOGPS
logP	1.23	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.64	Chemaxon
pKa (Strongest Basic)	-3.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	14	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	240.74 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	130.21 m³·mol^-1	Chemaxon
Polarizability	53.32 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	No	Chemaxon

Metabolite Demethyl deoxydaunorubicinol aglycone-4-O-β-glucuronide

Structure for Demethyl deoxydaunorubicinol aglycone-4-O-β-glucuronide

Collision Cross Sections (CCS)