1.0 2010-04-08 22:14:20 UTC 2019-11-26 03:17:28 UTC FDB019411 Psidinin B Constituent of the bark of Psidium guajava (guava). Psidinin B is found in fruits and guava. Psidinin B C55H36O31 1192.8557 1192.124054434 (1R,2R,20R,43R,44S,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.3^{34,50}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,53}.0^{37,49}.0^{39,48}.0^{41,46}.0^{37,56}]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone (1R,2R,20R,43R,44S,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.3^{34,50}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,53}.0^{37,49}.0^{39,48}.0^{41,46}.0^{37,56}]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone 145826-27-3 [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=C2C(O)=C2C[C@H](O)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O InChI=1S/C55H36O31/c56-14-1-9(2-15(57)34(14)63)45-19(61)3-10-20(81-45)7-21-26(33(10)62)31-47-48-46-22(8-80-50(75)11-4-16(58)35(64)38(67)23(11)24-12(52(77)83-46)5-17(59)36(65)39(24)68)82-51(76)13-6-18(60)37(66)40(69)25(13)27-29(53(78)85-48)28(42(71)44(73)41(27)70)30-32(54(79)84-47)55(31,86-21)49(74)43(30)72/h1-2,4-7,19,22,31-32,45-48,56-73H,3,8H2/t19-,22+,31+,32?,45+,46+,47-,48-,55?/m0/s1 AULBOXDGSVHFPJ-SCYBQDIZSA-N belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Cyanogenic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Carbonitrile Cyanogenic glycoside Disaccharide Hydrocarbon derivative Monocyclic benzene moiety Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol logp 3.23 ALOGPS logs -2.55 ALOGPS solubility 3.33e+00 g/l ALOGPS logp 2.84 ChemAxon pka_strongest_acidic 6.57 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1R,2R,20R,43R,44S,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.3^{34,50}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,53}.0^{37,49}.0^{39,48}.0^{41,46}.0^{37,56}]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone ChemAxon average_mass 1192.8557 ChemAxon mono_mass 1192.124054434 ChemAxon smiles [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=C2C(O)=C2C[C@H](O)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O ChemAxon formula C55H36O31 ChemAxon inchi InChI=1S/C55H36O31/c56-14-1-9(2-15(57)34(14)63)45-19(61)3-10-20(81-45)7-21-26(33(10)62)31-47-48-46-22(8-80-50(75)11-4-16(58)35(64)38(67)23(11)24-12(52(77)83-46)5-17(59)36(65)39(24)68)82-51(76)13-6-18(60)37(66)40(69)25(13)27-29(53(78)85-48)28(42(71)44(73)41(27)70)30-32(54(79)84-47)55(31,86-21)49(74)43(30)72/h1-2,4-7,19,22,31-32,45-48,56-73H,3,8H2/t19-,22+,31+,32?,45+,46+,47-,48-,55?/m0/s1 ChemAxon inchikey AULBOXDGSVHFPJ-SCYBQDIZSA-N ChemAxon polar_surface_area 531.17 ChemAxon refractivity 275.95 ChemAxon polarizability 108.13 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 26 ChemAxon donor_count 18 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59049 Specdb::MsMs 59050 Specdb::MsMs 59051 Specdb::MsMs 115095 Specdb::MsMs 115096 Specdb::MsMs 115097 HMDB39763 #<Reference:0x000055ce3063f890> Fruits Unknown generic Guava Type 1 specific Psidium guajava 120290