1.02010-04-08 22:14:20 UTC2019-11-26 03:17:28 UTCFDB019412Psidinin AConstituent of the bark of Psidium guajava (guava). Psidinin A is found in fruits and guava.Psidinin AC55H36O311192.85571192.124054434(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-hexone145826-26-2[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=OInChI=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/s1XWKIGIQTPIVWIV-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 tanninsOrganic compoundsPhenylpropanoids and polyketidesTanninsComplex tanninsAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids3-hydroxyflavonoids4'-hydroxyflavonoids5-hydroxyflavonoids8-prenylated flavansAlkyl aryl ethersCarboxylic acid estersCoumaransDelta valerolactonesEnolsEpigallocatechinsGallic acid and derivativesHydrocarbon derivativesKetonesOrganic oxidesOxacyclic compoundsOxanesPentacarboxylic acids and derivativesPolyolsPyrogallols and derivativesSecondary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoid3-hydroxyflavonoid4'-hydroxyflavonoid5-hydroxyflavonoid8-prenylated flavanAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundBenzenetriolBenzenoidBenzopyranCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCatechinChromaneComplex tanninCoumaranDelta valerolactoneDelta_valerolactoneEnolEpigallocatechinEtherFlavanFlavan-3-olFlavonoidGallic acid or derivativesHydrocarbon derivativeHydroxyflavonoidKetoneLactoneMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePentacarboxylic acid or derivativesPhenolPolyolPyrogallol derivativeSecondary alcohollogp3.21logs-2.51solubility3.68e+00 g/llogp2.84pka_strongest_acidic6.57pka_strongest_basic-4.8iupac(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-hexoneaverage_mass1192.8557mono_mass1192.124054434smiles[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=OformulaC55H36O31inchiInChI=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/s1inchikeyXWKIGIQTPIVWIV-RPGRQPPVSA-Npolar_surface_area531.17refractivity275.95polarizability107rotatable_bond_count1acceptor_count26donor_count18physiological_charge-2formal_charge0Specdb::MsMs100551Specdb::MsMs100552Specdb::MsMs100553Specdb::MsMs165909Specdb::MsMs165910Specdb::MsMs165911HMDB39764#<Reference:0x0000555674f02bf0>FruitsUnknowngenericGuavaType 1specificPsidium guajava120290