Showing NP-Card for 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone (NP0337606)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 11:35:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 11:35:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0337606 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)Mrv2104 05262314072D 45 48 0 0 0 0 999 V2000 -9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 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 -7.8592 7.0125 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 -4.2868 3.3000 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 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 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 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 7.4250 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 -8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 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 -5.0013 4.5375 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 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 5.7750 0.0000 C 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 -9.2881 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 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 -8.5737 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 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 -5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 9 2 2 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 3 2 0 0 0 0 15 4 1 0 0 0 0 16 5 2 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 13 2 0 0 0 0 20 14 1 0 0 0 0 21 15 2 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 18 2 0 0 0 0 23 19 1 0 0 0 0 24 22 1 0 0 0 0 25 19 1 0 0 0 0 26 24 1 0 0 0 0 26 25 1 0 0 0 0 27 9 1 0 0 0 0 28 10 1 0 0 0 0 29 8 2 0 0 0 0 30 11 1 0 0 0 0 31 12 1 0 0 0 0 32 13 1 0 0 0 0 33 14 1 0 0 0 0 34 15 1 0 0 0 0 35 16 1 0 0 0 0 36 20 1 0 0 0 0 37 21 1 0 0 0 0 38 22 1 0 0 0 0 39 23 1 0 0 0 0 40 24 1 0 0 0 0 41 27 2 0 0 0 0 42 28 2 0 0 0 0 43 7 1 0 0 0 0 43 27 1 0 0 0 0 44 17 1 0 0 0 0 44 25 1 0 0 0 0 45 26 1 0 0 0 0 45 28 1 0 0 0 0 M END 3D SDF for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)Mrv2104 05262314072D 45 48 0 0 0 0 999 V2000 -9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 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 -7.8592 7.0125 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 -4.2868 3.3000 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 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 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 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 7.4250 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 -8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 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 -5.0013 4.5375 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 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 5.7750 0.0000 C 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 -9.2881 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 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 -8.5737 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 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 -5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 9 2 2 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 3 2 0 0 0 0 15 4 1 0 0 0 0 16 5 2 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 13 2 0 0 0 0 20 14 1 0 0 0 0 21 15 2 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 18 2 0 0 0 0 23 19 1 0 0 0 0 24 22 1 0 0 0 0 25 19 1 0 0 0 0 26 24 1 0 0 0 0 26 25 1 0 0 0 0 27 9 1 0 0 0 0 28 10 1 0 0 0 0 29 8 2 0 0 0 0 30 11 1 0 0 0 0 31 12 1 0 0 0 0 32 13 1 0 0 0 0 33 14 1 0 0 0 0 34 15 1 0 0 0 0 35 16 1 0 0 0 0 36 20 1 0 0 0 0 37 21 1 0 0 0 0 38 22 1 0 0 0 0 39 23 1 0 0 0 0 40 24 1 0 0 0 0 41 27 2 0 0 0 0 42 28 2 0 0 0 0 43 7 1 0 0 0 0 43 27 1 0 0 0 0 44 17 1 0 0 0 0 44 25 1 0 0 0 0 45 26 1 0 0 0 0 45 28 1 0 0 0 0 M END > <DATABASE_ID> NP0337606 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O > <INCHI_IDENTIFIER> InChI=1/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3 > <INCHI_KEY> OERBJDHTUNHWHD-UHFFFAOYNA-N > <FORMULA> C28H26O17 > <MOLECULAR_WEIGHT> 634.499 > <EXACT_MASS> 634.116999377 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 71 > <JCHEM_AVERAGE_POLARIZABILITY> 59.21714410059113 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate > <JCHEM_LOGP> 2.3320842319999993 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.275505385908405 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.750811744536432 > <JCHEM_PKA_STRONGEST_BASIC> -4.609510490950032 > <JCHEM_POLAR_SURFACE_AREA> 301.43 > <JCHEM_REFRACTIVITY> 147.05120000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -17.338 8.470 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.002 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.004 10.780 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.671 13.090 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.671 3.850 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.002 6.160 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -17.338 6.930 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.671 11.550 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -16.004 4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.337 4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.002 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -17.338 11.550 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.004 13.860 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.336 6.930 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -16.004 6.160 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.337 6.160 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -17.338 13.090 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.336 8.470 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -14.671 6.930 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.669 9.240 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -12.003 6.930 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.003 8.470 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.668 3.850 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -13.337 10.780 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -18.672 6.160 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -17.338 3.850 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -12.003 3.850 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -18.672 10.780 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -16.004 15.400 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -18.672 13.860 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -14.671 8.470 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -10.669 10.780 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -5.335 4.620 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -12.003 11.550 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -8.002 4.620 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -10.669 6.160 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -13.337 9.240 0.000 0.00 0.00 O+0 CONECT 1 8 CONECT 2 9 13 CONECT 3 9 14 CONECT 4 10 15 CONECT 5 10 16 CONECT 6 11 12 CONECT 7 17 43 CONECT 8 1 18 29 CONECT 9 2 3 27 CONECT 10 4 5 28 CONECT 11 6 18 30 CONECT 12 6 19 31 CONECT 13 2 20 32 CONECT 14 3 20 33 CONECT 15 4 21 34 CONECT 16 5 21 35 CONECT 17 7 22 44 CONECT 18 8 11 23 CONECT 19 12 23 25 CONECT 20 13 14 36 CONECT 21 15 16 37 CONECT 22 17 24 38 CONECT 23 18 19 39 CONECT 24 22 26 40 CONECT 25 19 26 44 CONECT 26 24 25 45 CONECT 27 9 41 43 CONECT 28 10 42 45 CONECT 29 8 CONECT 30 11 CONECT 31 12 CONECT 32 13 CONECT 33 14 CONECT 34 15 CONECT 35 16 CONECT 36 20 CONECT 37 21 CONECT 38 22 CONECT 39 23 CONECT 40 24 CONECT 41 27 CONECT 42 28 CONECT 43 7 27 CONECT 44 17 25 CONECT 45 26 28 MASTER 0 0 0 0 0 0 0 0 45 0 96 0 END SMILES for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O INCHI for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone)InChI=1/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3 3D Structure for NP0337606 (3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H26O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 634.4990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 634.11700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OERBJDHTUNHWHD-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |