Compound: Invertin
SMILES: O=C1c2c(O)cccc2[C@H](C)[C@@H]3C1=C(O)[C@]4(O)C(=O)C(=C(O)[C@H]([C@@H]4[C@H]3O)N(C)C)C(=O)N.O
InChIKey: XQTWDDCIUJNLTR-CVHRZJFOSA-N
Synonyms: Invertin, RefChem:791116, DOXYCYCLINE MONOHYDRATE, 17086-28-1, Doxycycline hydrate, Oracea, Adoxa, Monodox, Supracyclin, Doxirobe, Doxylin, Xyrosa, (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrate, Doxycycline (monohydrate), MFCD02682958, Vibramycin, Doxycycline Hydrate (>90%), GS-3065, (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate, 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrate,[4S-(4a,4aa,5a,5aa,6a,12aa)]-, Doxiciclina, Vibramycine, Doxychel, N12000U13O, 220680-46-6, Vibramycin (TN), 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrate, C22H26N2O9, Adoxa pak, Vibramycin-D, UNII-N12000U13O, (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-Naphthacenecarboxamide hydrate, Doxycycline (USP), Monodox (TN), Oracea (TN), doxycyclin monohydrate, Doxycycline monohydrate (internal use), DOXYCYCLINE [MI], col-101, DOXYCYCLINE [USAN], DOXYCYCLINE [VANDF], SCHEMBL3155, orb1685406, SCHEMBL1649970, CHEMBL1200699, SCHEMBL29358570, SCHEMBL29545414, CHEBI:60648, DOXYCYCLINE [ORANGE BOOK], XQTWDDCIUJNLTR-CVHRZJFOSA-N, DTXSID401045241, DOXYCYCLINE [USP MONOGRAPH], Doxycycline [USAN:USP:INN:BAN], EBC-44426, s6068, AKOS015924654, AKOS040759349, CS-W009639, DOXYCYCLINE MONOHYDRATE [MART.], DOXYCYCLINE MONOHYDRATE [VANDF], FD29668, HY-W008923, DOXYCYCLINE MONOHYDRATE [USP-RS], DOXYCYCLINE MONOHYDRATE [WHO-DD], 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrate, (4S,4aR,5S,5aR,6R,12aS)-, AS-75294, SY073549, DOXYCYCLINE (EMA EPAR: VETERINARY), DOXYCYCLINE MONOHYDRATE [EP IMPURITY], DOXYCYCLINE MONOHYDRATE [EP MONOGRAPH], D00307, EN300-19653248, Q27128318, (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide--water (1/1), 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-, monohydrate, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, hydrate (1:1), (4S,4aR,5S,5aR,6R,12aS)-, 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, monohydrate, [4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha)]-
Theoretical properties:
molecular_formula: C22H26N2O9
molecular_weight: 462.4 g/mol
exact_mass: 462.16383041 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 2
heavy_atom_count: 33
topological_polar_surface_area: 183 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
{"pubchem": "Doxycycline Monohydrate (internal use) can cause developmental toxicity according to state or federal government labeling requirements.", "chebi": "The monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis.", "chembl": "DOXYCYCLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.", "wikipedia": "\u03b2-Fructofuranosidase is an enzyme that catalyzes the hydrolysis (breakdown) of the table sugar sucrose into fructose and glucose. Sucrose is a fructoside. Alternative names for \u03b2-fructofuranosidase EC 3.2.1.26 include invertase, saccharase, glucosucrase, \u03b2-fructosidase, invertin, fructosylinvertase, alkaline invertase, and acid invertase.  The resulting mixture of fructose and glucose is called inverted sugar syrup. Related to invertases are sucrases. Invertases and sucrases hydrolyze sucrose to give the same mixture of glucose and fructose. Invertase is a glycoprotein that hydrolyses (cleaves) the non-reducing terminal \u03b2-fructofuranoside residues. Invertases cleave the O-C(fructose) bond, whereas the sucrases cleave the O-C(glucose) bond. Invertase cleaves the \u03b1-1,2-glycosidic bond of sucrose.\nFor industrial use, invertase is usually derived from yeast. It is also synthesized by bees, which use it to make honey from nectar. The temperature optimum is 60 \u00b0C and a pH optimum is 4.5. Sugar can be inverted by sulfuric acid but this is not suitable for food-grade products and enzymic hydrolysis is preferred.\nInvertase is produced by various organisms such as yeast, fungi, bacteria, higher plants, and animals. For example: Saccharomyces cerevisiae, Saccharomyces carlsbergensis, S. pombe, Aspergillus spp, Penicillium chrysogenum, Azotobacter spp, Lactobacillus spp, Pseudomonas spp etc."}