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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB001111 (Chinese tannin)
Mrv1652305221919572D 122132 0 0 0 0 999 V2000 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4328 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1473 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0887 2.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 1 2 0 0 0 0 22 2 1 0 0 0 0 23 3 2 0 0 0 0 23 4 1 0 0 0 0 24 5 2 0 0 0 0 24 6 1 0 0 0 0 25 7 2 0 0 0 0 25 8 1 0 0 0 0 26 9 2 0 0 0 0 26 10 1 0 0 0 0 27 11 2 0 0 0 0 27 16 1 0 0 0 0 28 12 2 0 0 0 0 28 17 1 0 0 0 0 29 13 2 0 0 0 0 29 18 1 0 0 0 0 30 14 2 0 0 0 0 30 19 1 0 0 0 0 31 15 2 0 0 0 0 31 20 1 0 0 0 0 32 1 1 0 0 0 0 33 2 2 0 0 0 0 34 3 1 0 0 0 0 35 4 2 0 0 0 0 36 5 1 0 0 0 0 37 6 2 0 0 0 0 38 7 1 0 0 0 0 39 8 2 0 0 0 0 40 9 1 0 0 0 0 41 10 2 0 0 0 0 42 11 1 0 0 0 0 43 12 1 0 0 0 0 44 13 1 0 0 0 0 45 14 1 0 0 0 0 46 15 1 0 0 0 0 47 16 2 0 0 0 0 48 17 2 0 0 0 0 49 18 2 0 0 0 0 50 19 2 0 0 0 0 51 20 2 0 0 0 0 52 21 1 0 0 0 0 53 32 2 0 0 0 0 53 33 1 0 0 0 0 54 34 2 0 0 0 0 54 35 1 0 0 0 0 55 36 2 0 0 0 0 55 37 1 0 0 0 0 56 38 2 0 0 0 0 56 39 1 0 0 0 0 57 40 2 0 0 0 0 57 41 1 0 0 0 0 58 42 2 0 0 0 0 58 47 1 0 0 0 0 59 43 2 0 0 0 0 59 48 1 0 0 0 0 60 44 2 0 0 0 0 60 49 1 0 0 0 0 61 45 2 0 0 0 0 61 50 1 0 0 0 0 62 46 2 0 0 0 0 62 51 1 0 0 0 0 63 52 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 27 1 0 0 0 0 67 22 1 0 0 0 0 68 23 1 0 0 0 0 69 24 1 0 0 0 0 70 25 1 0 0 0 0 71 26 1 0 0 0 0 72 28 1 0 0 0 0 73 29 1 0 0 0 0 74 30 1 0 0 0 0 75 31 1 0 0 0 0 76 65 1 0 0 0 0 77 32 1 0 0 0 0 78 33 1 0 0 0 0 79 34 1 0 0 0 0 80 35 1 0 0 0 0 81 36 1 0 0 0 0 82 37 1 0 0 0 0 83 38 1 0 0 0 0 84 39 1 0 0 0 0 85 40 1 0 0 0 0 86 41 1 0 0 0 0 87 42 1 0 0 0 0 88 43 1 0 0 0 0 89 44 1 0 0 0 0 90 45 1 0 0 0 0 91 46 1 0 0 0 0 92 53 1 0 0 0 0 93 54 1 0 0 0 0 94 55 1 0 0 0 0 95 56 1 0 0 0 0 96 57 1 0 0 0 0 97 58 1 0 0 0 0 98 59 1 0 0 0 0 99 60 1 0 0 0 0 100 61 1 0 0 0 0 101 62 1 0 0 0 0 102 66 2 0 0 0 0 103 67 2 0 0 0 0 104 68 2 0 0 0 0 105 69 2 0 0 0 0 106 70 2 0 0 0 0 107 71 2 0 0 0 0 108 72 2 0 0 0 0 109 73 2 0 0 0 0 110 74 2 0 0 0 0 111 75 2 0 0 0 0 112 21 1 0 0 0 0 112 66 1 0 0 0 0 113 47 1 0 0 0 0 113 67 1 0 0 0 0 114 48 1 0 0 0 0 114 68 1 0 0 0 0 115 49 1 0 0 0 0 115 69 1 0 0 0 0 116 50 1 0 0 0 0 116 70 1 0 0 0 0 117 51 1 0 0 0 0 117 71 1 0 0 0 0 118 52 1 0 0 0 0 118 76 1 0 0 0 0 119 63 1 0 0 0 0 119 72 1 0 0 0 0 120 64 1 0 0 0 0 120 73 1 0 0 0 0 121 65 1 0 0 0 0 121 74 1 0 0 0 0 122 75 1 0 0 0 0 122 76 1 0 0 0 0 M END > <DATABASE_ID> FDB001111 > <DATABASE_NAME> foodb > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2 > <INCHI_KEY> LRBQNJMCXXYXIU-UHFFFAOYSA-N > <FORMULA> C76H52O46 > <MOLECULAR_WEIGHT> 1701.1985 > <EXACT_MASS> 1700.172974276 > <JCHEM_ACCEPTOR_COUNT> 36 > <JCHEM_ATOM_COUNT> 174 > <JCHEM_AVERAGE_POLARIZABILITY> 160.48995487498726 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,3-dihydroxy-5-[({3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl}methoxy)carbonyl]phenyl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 4.73 > <JCHEM_LOGP> 13.512004047 > <ALOGPS_LOGS> -3.62 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.059665938059188 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.605963885458599 > <JCHEM_PKA_STRONGEST_BASIC> -4.773003704204116 > <JCHEM_POLAR_SURFACE_AREA> 777.9800000000008 > <JCHEM_REFRACTIVITY> 393.5703999999992 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.07e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> tannins > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB001111 (Chinese tannin)