Metabolite Minocycline M7 Metabolite

Name

Minocycline M7 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4GBI90K88M

CAS number

Not Available

Weight

Average: 443.456
Monoisotopic: 443.169250157

Chemical Formula

C₂₂H₂₅N₃O₇

InChI Key

VHFONQYXDLVJCC-ADMKQJKVSA-N

InChI

InChI=1S/C22H25N3O7/c1-24-16-10-7-8-6-9-11(25(2)3)4-5-12(26)14(9)17(27)13(8)19(29)22(10,32)20(30)15(18(16)28)21(23)31/h4-5,8,10,16,24,26,28-29,32H,6-7H2,1-3H3,(H2,23,31)/t8-,10-,16-,22-/m0/s1

IUPAC Name

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

SMILES

[H]N(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(C[C@@]3([H])C[C@@]12[H])C(=CC=C4O)N(C)C

Reactions

Minocycline

Minocycline M7 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0000900000-4c453615ed23be86dead
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0009500000-e67d6bd711033b6ea0ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0000900000-338cf876a69955fd2c7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0779300000-4a39a3d839e803e1bdec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009400000-0214b36d8e52d1d12136
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1279400000-a9529240c5ca9b8276dd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.74693	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.58421	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.19005	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084235

Predicted Properties

Property	Value	Source
Water Solubility	3.55 mg/mL	ALOGPS
logP	-0.24	ALOGPS
logP	-2.7	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.36	Chemaxon
pKa (Strongest Basic)	9.46	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	173.42 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	117.25 m³·mol^-1	Chemaxon
Polarizability	43.98 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 Minocycline M7 Metabolite

Structure for Minocycline M7 Metabolite

Collision Cross Sections (CCS)