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Invertin

PubChem CID: 54684461

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Compound Synonyms DOXYCYCLINE MONOHYDRATE, 17086-28-1, Doxycycline hydrate, Oracea, Adoxa, Monodox, Invertin, Xyrosa, Doxycycline (monohydrate), Supracyclin, Vibramycin, Doxirobe, Doxylin, Adoxa pak, MFCD02682958, GS-3065, CHEBI:60648, N12000U13O, (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, (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, 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)]-, 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, Vibramycin (TN), Monodox (TN), Oracea (TN), Doxycycline Hydrate (>90%), DOXYCYCLINE [MI], DOXYCYCLINE [USAN], DOXYCYCLINE [VANDF], DOXYCYCLINE [ORANGE BOOK], DTXSID401045241, DOXYCYCLINE [USP MONOGRAPH], Doxycycline [USAN:USP:INN:BAN], DOXYCYCLINE MONOHYDRATE [MART.], DOXYCYCLINE MONOHYDRATE [VANDF], 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)-, DOXYCYCLINE (EMA EPAR: VETERINARY), DOXYCYCLINE MONOHYDRATE [EP IMPURITY], DOXYCYCLINE MONOHYDRATE [EP MONOGRAPH], 10592-13-9 (. HCl), 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, 220680-46-6, Doxycycline (USP), doxycyclin monohydrate, Doxycycline monohydrate (internal use), (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-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.6.ALPHA.,12A.ALPHA.))-, MONOHYDRATE, col-101, SCHEMBL3155, 564-25-0 (anhydrous), SCHEMBL1649970, CHEMBL1200699, XQTWDDCIUJNLTR-CVHRZJFOSA-N, s6068, AKOS015924654, AKOS040759349, CS-W009639, FD29668, HY-W008923, AS-75294, D00307, EN300-19653248, Q27128318, (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-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-, (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-, monohydrate
Topological Polar Surface Area 183.0
Hydrogen Bond Donor Count 7.0
Inchi Key FZKWRPSUNUOXKJ-CVHRZJFOSA-N
Rotatable Bond Count 2.0
Heavy Atom Count 33.0
Compound Name Invertin
Description Invertin, also known as doxycycline or monodox, is a member of the class of compounds known as tetracyclines. Tetracyclines are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Invertin is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Invertin can be found in common verbena, which makes invertin a potential biomarker for the consumption of this food product. Invertin is an enzyme that catalyzes the hydrolysis (breakdown) of sucrose (table sugar). Alternate names for invertase include EC 3.2.1.26, saccharase, glucosucrase, beta-h-fructosidase, beta-fructosidase, invertin, sucrase, maxinvert L 1000, fructosylinvertase, alkaline invertase, acid invertase, and the systematic name: beta-fructofuranosidase. The resulting mixture of fructose and glucose is called inverted sugar syrup. Related to invertases are sucrases. Invertins and sucrases hydrolyze sucrose to give the same mixture of glucose and fructose. Invertins cleave the O-C(fructose) bond, whereas the sucrases cleave the O-C(glucose) bond .
Exact Mass 462.164
Formal Charge 0.0
Monoisotopic Mass 462.164
Isotope Atom Count 0.0
Molecular Complexity 956.0
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 462.4
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 2.0
Defined Atom Stereocenter Count 6.0
Iupac Name (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
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29, /h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31), 1H2/t7-,10+,14+,15-,17-,22-, /m0./s1
Smiles C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O
Defined Bond Stereocenter Count 0.0
Molecular Formula C22H26N2O9

  • 1. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
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