Showing NP-Card for Gallic acid 4-O-(6-galloylglucoside) (NP0335341)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 01:09:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 01:09:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335341 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gallic acid 4-O-(6-galloylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335341 (Gallic acid 4-O-(6-galloylglucoside))Mrv2104 05262303412D 34 36 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 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 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 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 -7.1447 0.0000 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 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 1 1 0 0 0 0 11 2 2 0 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 10 2 0 0 0 0 17 11 1 0 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 20 16 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 18 2 0 0 0 0 30 18 1 0 0 0 0 31 19 2 0 0 0 0 32 5 1 0 0 0 0 32 19 1 0 0 0 0 33 12 1 0 0 0 0 33 20 1 0 0 0 0 34 17 1 0 0 0 0 34 20 1 0 0 0 0 M END 3D SDF for NP0335341 (Gallic acid 4-O-(6-galloylglucoside))Mrv2104 05262303412D 34 36 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 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 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 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 -7.1447 0.0000 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 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 1 1 0 0 0 0 11 2 2 0 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 10 2 0 0 0 0 17 11 1 0 0 0 0 18 6 1 0 0 0 0 19 7 1 0 0 0 0 20 16 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 18 2 0 0 0 0 30 18 1 0 0 0 0 31 19 2 0 0 0 0 32 5 1 0 0 0 0 32 19 1 0 0 0 0 33 12 1 0 0 0 0 33 20 1 0 0 0 0 34 17 1 0 0 0 0 34 20 1 0 0 0 0 M END > <DATABASE_ID> NP0335341 > <DATABASE_NAME> NP-MRD > <SMILES> OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O > <INCHI_IDENTIFIER> InChI=1/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30) > <INCHI_KEY> YWUUUONTCOYVTR-UHFFFAOYNA-N > <FORMULA> C20H20O14 > <MOLECULAR_WEIGHT> 484.366 > <EXACT_MASS> 484.085305324 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 43.868280564893084 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid > <JCHEM_LOGP> 0.03666854933333352 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.094748339126696 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.884388175115055 > <JCHEM_PKA_STRONGEST_BASIC> -3.6789682432917306 > <JCHEM_POLAR_SURFACE_AREA> 243.89999999999995 > <JCHEM_REFRACTIVITY> 107.16599999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335341 (Gallic acid 4-O-(6-galloylglucoside))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 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.667 6.160 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.003 2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -13.337 1.540 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.337 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.334 8.470 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.336 2.310 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -14.671 2.310 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -4.001 3.850 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -14.671 -0.770 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 0.000 9.240 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.667 9.240 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -9.336 3.850 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -8.002 1.540 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.001 2.310 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 CONECT 1 6 10 CONECT 2 6 11 CONECT 3 7 8 CONECT 4 7 9 CONECT 5 12 32 CONECT 6 1 2 18 CONECT 7 3 4 19 CONECT 8 3 13 21 CONECT 9 4 13 22 CONECT 10 1 17 23 CONECT 11 2 17 24 CONECT 12 5 14 33 CONECT 13 8 9 25 CONECT 14 12 15 26 CONECT 15 14 16 27 CONECT 16 15 20 28 CONECT 17 10 11 34 CONECT 18 6 29 30 CONECT 19 7 31 32 CONECT 20 16 33 34 CONECT 21 8 CONECT 22 9 CONECT 23 10 CONECT 24 11 CONECT 25 13 CONECT 26 14 CONECT 27 15 CONECT 28 16 CONECT 29 18 CONECT 30 18 CONECT 31 19 CONECT 32 5 19 CONECT 33 12 20 CONECT 34 17 20 MASTER 0 0 0 0 0 0 0 0 34 0 72 0 END SMILES for NP0335341 (Gallic acid 4-O-(6-galloylglucoside))OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O INCHI for NP0335341 (Gallic acid 4-O-(6-galloylglucoside))InChI=1/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30) 3D Structure for NP0335341 (Gallic acid 4-O-(6-galloylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H20O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.3660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.08531 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YWUUUONTCOYVTR-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |