Showing NP-Card for Malvidin 3-galactoside (NP0337991)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 13:21:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 13:21:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0337991 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Malvidin 3-galactoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0337991 (Malvidin 3-galactoside)Mrv2104 05262315532D 35 38 0 0 0 0 999 V2000 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 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 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 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 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 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 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 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 3.5724 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 4.2868 0.8250 0.0000 C 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 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 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 2.8579 0.8250 0.0000 O 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 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 2 0 0 0 0 12 5 2 0 0 0 0 12 11 1 0 0 0 0 13 6 1 0 0 0 0 13 11 1 0 0 0 0 14 3 1 0 0 0 0 15 4 2 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 14 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 9 1 0 0 0 0 22 16 2 0 0 0 0 23 21 1 0 0 0 0 24 8 1 0 0 0 0 25 10 1 0 0 0 0 26 12 1 0 0 0 0 27 18 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 31 1 1 0 0 0 0 31 14 1 0 0 0 0 32 2 1 0 0 0 0 32 15 1 0 0 0 0 33 13 2 0 0 0 0 33 22 1 0 0 0 0 34 16 1 0 0 0 0 34 23 1 0 0 0 0 35 17 1 0 0 0 0 35 23 1 0 0 0 0 M CHG 1 33 1 M END 3D SDF for NP0337991 (Malvidin 3-galactoside)Mrv2104 05262315532D 35 38 0 0 0 0 999 V2000 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 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 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 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 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 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 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 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 3.5724 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 4.2868 0.8250 0.0000 C 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 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 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 2.8579 0.8250 0.0000 O 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 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 3 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 2 0 0 0 0 12 5 2 0 0 0 0 12 11 1 0 0 0 0 13 6 1 0 0 0 0 13 11 1 0 0 0 0 14 3 1 0 0 0 0 15 4 2 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 14 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 9 1 0 0 0 0 22 16 2 0 0 0 0 23 21 1 0 0 0 0 24 8 1 0 0 0 0 25 10 1 0 0 0 0 26 12 1 0 0 0 0 27 18 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 31 1 1 0 0 0 0 31 14 1 0 0 0 0 32 2 1 0 0 0 0 32 15 1 0 0 0 0 33 13 2 0 0 0 0 33 22 1 0 0 0 0 34 16 1 0 0 0 0 34 23 1 0 0 0 0 35 17 1 0 0 0 0 35 23 1 0 0 0 0 M CHG 1 33 1 M END > <DATABASE_ID> NP0337991 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 > <INCHI_IDENTIFIER> InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1 > <INCHI_KEY> PXUQTDZNOHRWLI-UHFFFAOYNA-O > <FORMULA> C23H25O12 > <MOLECULAR_WEIGHT> 493.44 > <EXACT_MASS> 493.134052665 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 60 > <JCHEM_AVERAGE_POLARIZABILITY> 47.618031868094484 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > <JCHEM_LOGP> 0.16599999999999837 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.421262411832434 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.3829279988198975 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923799280262 > <JCHEM_POLAR_SURFACE_AREA> 191.66999999999996 > <JCHEM_REFRACTIVITY> 127.20299999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0337991 (Malvidin 3-galactoside)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 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 10.669 6.160 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 8.002 6.160 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 5.335 4.620 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+1 HETATM 34 O UNK 0 8.002 0.000 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 CONECT 1 31 CONECT 2 32 CONECT 3 9 14 CONECT 4 9 15 CONECT 5 10 12 CONECT 6 10 13 CONECT 7 11 16 CONECT 8 17 24 CONECT 9 3 4 22 CONECT 10 5 6 25 CONECT 11 7 12 13 CONECT 12 5 11 26 CONECT 13 6 11 33 CONECT 14 3 18 31 CONECT 15 4 18 32 CONECT 16 7 22 34 CONECT 17 8 19 35 CONECT 18 14 15 27 CONECT 19 17 20 28 CONECT 20 19 21 29 CONECT 21 20 23 30 CONECT 22 9 16 33 CONECT 23 21 34 35 CONECT 24 8 CONECT 25 10 CONECT 26 12 CONECT 27 18 CONECT 28 19 CONECT 29 20 CONECT 30 21 CONECT 31 1 14 CONECT 32 2 15 CONECT 33 13 22 CONECT 34 16 23 CONECT 35 17 23 MASTER 0 0 0 0 0 0 0 0 35 0 76 0 END SMILES for NP0337991 (Malvidin 3-galactoside)COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 INCHI for NP0337991 (Malvidin 3-galactoside)InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1 3D Structure for NP0337991 (Malvidin 3-galactoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H25O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 493.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 493.13405 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PXUQTDZNOHRWLI-UHFFFAOYNA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||
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 |