Metabolite 9-hydroxyminocycline

Name

9-hydroxyminocycline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

91VXZ9652N

CAS number

Not Available

Weight

Average: 473.482
Monoisotopic: 473.179814841

Chemical Formula

C₂₃H₂₇N₃O₈

InChI Key

LDKLZNWFPCMUDZ-IRDJJEOVSA-N

InChI

InChI=1S/C23H27N3O8/c1-25(2)11-7-12(27)17(28)14-9(11)5-8-6-10-16(26(3)4)19(30)15(22(24)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,27-28,30-31,34H,5-6H2,1-4H3,(H2,24,33)/t8-,10-,16-,23-/m0/s1

IUPAC Name

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,9,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

SMILES

[H][C@@]12CC3=C(C(O)=C(O)C=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

Reactions

Minocycline

9-hydroxyminocycline

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0000900000-2b1847fdbd5749009e72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0001900000-98ec54951c41fc9f8856
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-faf52cc99d226dadab1c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0mb9-0013900000-3d5f23cd828e45ae11b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0329-3361900000-1d99167a355c9ffa6c01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0w29-0069800000-3d23c8628b99af2bf5c5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.52904	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.85051	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.7461	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 48061588

Predicted Properties

Property	Value	Source
Water Solubility	3.38 mg/mL	ALOGPS
logP	0.11	ALOGPS
logP	-2.8	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.14	Chemaxon
pKa (Strongest Basic)	8.81	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	184.86 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	124.52 m³·mol^-1	Chemaxon
Polarizability	46.66 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 9-hydroxyminocycline

Structure for 9-hydroxyminocycline

Collision Cross Sections (CCS)