1.0 2010-04-08 22:14:20 UTC 2019-11-26 03:17:28 UTC FDB019412 Psidinin A Constituent of the bark of Psidium guajava (guava). Psidinin A is found in fruits and guava. Psidinin A C55H36O31 1192.8557 1192.124054434 (1R,2R,20R,44S,45R,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-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^{42,47}.0^{37,56}]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone (1R,2R,20R,44S,45R,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-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^{42,47}.0^{37,56}]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone 145826-26-2 [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=CC(O)=C4C[C@H](O)[C@H](OC4=C21)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/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2/t20-,22+,31+,32?,44+,46+,47-,48-,55?/m0/s1 XWKIGIQTPIVWIV-RPGRQPPVSA-N belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Complex tannins Organic compounds Phenylpropanoids and polyketides Tannins Complex tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 8-prenylated flavans Alkyl aryl ethers Carboxylic acid esters Coumarans Delta valerolactones Enols Epigallocatechins Gallic acid and derivatives Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxanes Pentacarboxylic acids and derivatives Polyols Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 8-prenylated flavan Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechin Chromane Complex tannin Coumaran Delta valerolactone Delta_valerolactone Enol Epigallocatechin Ether Flavan Flavan-3-ol Flavonoid Gallic acid or derivatives Hydrocarbon derivative Hydroxyflavonoid Ketone Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Pentacarboxylic acid or derivatives Phenol Polyol Pyrogallol derivative Secondary alcohol logp 3.21 ALOGPS logs -2.51 ALOGPS solubility 3.68e+00 g/l ALOGPS logp 2.84 ChemAxon pka_strongest_acidic 6.57 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1R,2R,20R,44S,45R,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-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^{42,47}.0^{37,56}]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-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=CC(O)=C4C[C@H](O)[C@H](OC4=C21)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/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2/t20-,22+,31+,32?,44+,46+,47-,48-,55?/m0/s1 ChemAxon inchikey XWKIGIQTPIVWIV-RPGRQPPVSA-N ChemAxon polar_surface_area 531.17 ChemAxon refractivity 275.95 ChemAxon polarizability 107 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 26 ChemAxon donor_count 18 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 100551 Specdb::MsMs 100552 Specdb::MsMs 100553 Specdb::MsMs 165909 Specdb::MsMs 165910 Specdb::MsMs 165911 HMDB39764 #<Reference:0x000055ce32c3f388> Fruits Unknown generic Guava Type 1 specific Psidium guajava 120290