1.0 2010-04-08 22:14:14 UTC 2019-11-26 03:17:20 UTC FDB019255 Psiguavin Tannin derived from the bark of Psidium guajava (guava). Psiguavin is found in fruits and guava. C55H34O31 1190.8399 1190.10840437 (1R,2R,20R,34R,35S,38S,42R,50S,55S,61S,62R)-7,8,9,12,13,14,25,26,27,30,31,32,38,46,48,61-hexadecahydroxy-3,18,21,36,43,54,56-heptaoxatetradecacyclo[27.26.3.2^{42,45}.1^{35,38}.1^{35,51}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,58}.0^{34,52}.0^{44,49}.0^{50,55}.0^{41,62}]dohexaconta-5,7,9,11,13,15,23,25,27,29(58),30,32,40,44,46,48,51-heptadecaen-4,17,22,37,39,53,57,59-octone (1R,2R,20R,34R,35S,38S,42R,50S,55S,61S,62R)-7,8,9,12,13,14,25,26,27,30,31,32,38,46,48,61-hexadecahydroxy-3,18,21,36,43,54,56-heptaoxatetradecacyclo[27.26.3.2^{42,45}.1^{35,38}.1^{35,51}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,58}.0^{34,52}.0^{44,49}.0^{50,55}.0^{41,62}]dohexaconta-5,7,9,11,13,15,23,25,27,29(58),30,32,40,44,46,48,51-heptadecaen-4,17,22,37,39,53,57,59-octone 145826-29-5 [H][C@@]12C3=C4C(=O)[C@]11OC(=O)[C@@]5(O)C(=O)C=C([C@H]6OC7=C(C[C@@H]6O)C(O)=CC(O)=C7[C@]4([H])[C@H](OC3=O)[C@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C24)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]2COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]32)[C@@]15[H] InChI=1S/C55H34O31/c56-13-6-14(57)24-26-27-30-31(55(47(27)72)46-12(5-20(62)54(46,79)53(78)86-55)41-18(61)1-8(13)42(24)82-41)29-28-25(38(69)40(71)39(29)70)23-11(4-17(60)34(65)37(23)68)49(74)81-19-7-80-48(73)9-2-15(58)32(63)35(66)21(9)22-10(3-16(59)33(64)36(22)67)50(75)83-43(19)45(85-51(28)76)44(26)84-52(30)77/h2-6,18-19,26,31,41,43-46,56-61,63-71,79H,1,7H2/t18-,19+,26-,31+,41+,43+,44-,45-,46+,54+,55-/m0/s1 FBMMPPRXNHNHJR-ZHHLGMFXSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Alpha-acyloxy ketones Dihydropyranones Enoate esters Gallic acid and derivatives Gamma butyrolactones Hexacarboxylic acids and derivatives Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Polyols Secondary alcohols Tertiary alcohols Tetrahydrofurans 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Alpha-acyloxy ketone Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromane Dihydropyranone Enoate ester Ether Gallic acid or derivatives Gamma butyrolactone Hexacarboxylic acid or derivatives Hydrocarbon derivative Hydrolyzable tannin Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Secondary alcohol Tertiary alcohol Tetrahydrofuran logp 2.84 ALOGPS logs -2.01 ALOGPS solubility 1.16e+01 g/l ALOGPS logp 1.74 ChemAxon pka_strongest_acidic 4.42 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac (1R,2R,20R,34R,35S,38S,42R,50S,55S,61S,62R)-7,8,9,12,13,14,25,26,27,30,31,32,38,46,48,61-hexadecahydroxy-3,18,21,36,43,54,56-heptaoxatetradecacyclo[27.26.3.2^{42,45}.1^{35,38}.1^{35,51}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,58}.0^{34,52}.0^{44,49}.0^{50,55}.0^{41,62}]dohexaconta-5,7,9,11,13,15,23,25,27,29(58),30,32,40,44,46,48,51-heptadecaen-4,17,22,37,39,53,57,59-octone ChemAxon average_mass 1190.8399 ChemAxon mono_mass 1190.10840437 ChemAxon smiles [H][C@@]12C3=C4C(=O)[C@]11OC(=O)[C@@]5(O)C(=O)C=C([C@H]6OC7=C(C[C@@H]6O)C(O)=CC(O)=C7[C@]4([H])[C@H](OC3=O)[C@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C24)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]2COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]32)[C@@]15[H] ChemAxon formula C55H34O31 ChemAxon inchi InChI=1S/C55H34O31/c56-13-6-14(57)24-26-27-30-31(55(47(27)72)46-12(5-20(62)54(46,79)53(78)86-55)41-18(61)1-8(13)42(24)82-41)29-28-25(38(69)40(71)39(29)70)23-11(4-17(60)34(65)37(23)68)49(74)81-19-7-80-48(73)9-2-15(58)32(63)35(66)21(9)22-10(3-16(59)33(64)36(22)67)50(75)83-43(19)45(85-51(28)76)44(26)84-52(30)77/h2-6,18-19,26,31,41,43-46,56-61,63-71,79H,1,7H2/t18-,19+,26-,31+,41+,43+,44-,45-,46+,54+,55-/m0/s1 ChemAxon inchikey FBMMPPRXNHNHJR-ZHHLGMFXSA-N ChemAxon polar_surface_area 524.85 ChemAxon refractivity 271.87 ChemAxon polarizability 104.16 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 25 ChemAxon donor_count 16 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 63177 Specdb::MsMs 63178 Specdb::MsMs 63179 Specdb::MsMs 120090 Specdb::MsMs 120091 Specdb::MsMs 120092 HMDB39627 #<Reference:0x000055ce334f2ef8> Fruits Unknown generic Guava Type 1 specific Psidium guajava 120290