1.0 2010-04-08 22:15:36 UTC 2019-11-26 03:20:10 UTC FDB021299 Ustiloxin B Isolated from the false smut balls caused by Ustilaginoidea virens on rice. Ustiloxin B is found in cereals and cereal products. C26H39N5O12S 645.679 645.231592427 2-amino-5-{[(5Z,8E)-4-[(Z)-(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl}-4-hydroxypentanoic acid 2-amino-5-[(5Z,8E)-4-[(Z)-carboxymethyl-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-ylsulfinyl]-4-hydroxypentanoic acid 151841-41-7 CCC1(C)OC2=CC(C(O)C(NC)\C(O)=N/C(C)\C(O)=N\C1\C(O)=N\CC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41) BISPUFPESHDUKH-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aromatic homopolycyclic compounds Aromatic hydrocarbons Branched unsaturated hydrocarbons Cyclic olefins Hydrophenanthrenes Polycyclic hydrocarbons Tetralins Abietane diterpenoid Aromatic homopolycyclic compound Aromatic hydrocarbon Benzenoid Branched unsaturated hydrocarbon Cyclic olefin Diterpenoid Hydrocarbon Hydrophenanthrene Olefin Phenanthrene Polycyclic hydrocarbon Tetralin Unsaturated hydrocarbon logp -1.49 ALOGPS logs -2.77 ALOGPS solubility 1.10e+00 g/l ALOGPS logp -6.7 ChemAxon pka_strongest_acidic 1.05 ChemAxon pka_strongest_basic 8.85 ChemAxon iupac 2-amino-5-{[(5Z,8E)-4-[(Z)-(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl}-4-hydroxypentanoic acid ChemAxon average_mass 645.679 ChemAxon mono_mass 645.231592427 ChemAxon smiles CCC1(C)OC2=CC(C(O)C(NC)\C(O)=N/C(C)\C(O)=N\C1\C(O)=N\CC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O ChemAxon formula C26H39N5O12S ChemAxon inchi InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41) ChemAxon inchikey BISPUFPESHDUKH-UHFFFAOYSA-N ChemAxon polar_surface_area 297.41 ChemAxon refractivity 154.42 ChemAxon polarizability 62.09 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 17 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 46482 Specdb::NmrOneD 46483 Specdb::NmrOneD 46484 Specdb::NmrOneD 46485 Specdb::NmrOneD 46486 Specdb::NmrOneD 46487 Specdb::NmrOneD 46488 Specdb::NmrOneD 46489 Specdb::NmrOneD 46490 Specdb::NmrOneD 46491 Specdb::NmrOneD 46492 Specdb::NmrOneD 46493 Specdb::NmrOneD 46494 Specdb::NmrOneD 46495 Specdb::NmrOneD 46496 Specdb::NmrOneD 46497 Specdb::NmrOneD 46498 Specdb::NmrOneD 46499 Specdb::NmrOneD 46500 Specdb::NmrOneD 46501 Specdb::CMs 17842 Specdb::CMs 635258 Specdb::CMs 635259 Specdb::CMs 635260 Specdb::CMs 635261 Specdb::CMs 635262 Specdb::CMs 635263 Specdb::CMs 635264 Specdb::CMs 635265 Specdb::CMs 635266 Specdb::CMs 635267 Specdb::CMs 635268 Specdb::CMs 635269 Specdb::CMs 635270 Specdb::CMs 635271 Specdb::CMs 635272 Specdb::CMs 635273 Specdb::CMs 635274 Specdb::CMs 635275 Specdb::CMs 635276 Specdb::CMs 635277 Specdb::CMs 635278 Specdb::CMs 635279 Specdb::CMs 635280 Specdb::CMs 635281 Specdb::MsMs 305530 Specdb::MsMs 305531 Specdb::MsMs 305532 Specdb::MsMs 348955 Specdb::MsMs 348956 Specdb::MsMs 348957 Specdb::MsMs 2762164 Specdb::MsMs 2762165 Specdb::MsMs 2762166 Specdb::MsMs 2947500 Specdb::MsMs 2947501 Specdb::MsMs 2947502 HMDB41373 #<Reference:0x000055ce306939b8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic