Showing NP-Card for chrysoxanthone D (NP0332933)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-05-02 07:40:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-02 08:06:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332933 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chrysoxanthone D | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332933 (chrysoxanthone D)Mrv2104 01142310172D 47 52 0 0 1 0 999 V2000 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 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 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8999 -1.0445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0995 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 -0.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6398 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 -3.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -0.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 -0.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 -1.8197 0.0000 O 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 7.1447 0.8250 0.0000 C 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 5.0013 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 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 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 2.8579 0.0000 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 4.2868 -0.0000 0.0000 C 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 1.4289 -0.0000 0.0000 C 0 0 1 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 2.1434 -1.2375 0.0000 O 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 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 1 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 0.0000 0.8250 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 0.7145 2.0625 0.0000 O 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 2.1434 1.2375 0.0000 C 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 0.2295 -1.0799 0.0000 O 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 6 0 0 0 9 13 2 0 0 0 0 7 14 1 6 0 0 0 6 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 6 19 1 6 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 27 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 2 0 0 0 0 36 31 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 26 43 1 0 0 0 0 43 44 2 0 0 0 0 36 45 1 6 0 0 0 22 46 1 0 0 0 0 46 47 2 0 0 0 0 2 47 1 0 0 0 0 M END 3D SDF for NP0332933 (chrysoxanthone D)Mrv2104 01142310172D 47 52 0 0 1 0 999 V2000 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 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 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8999 -1.0445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0995 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0769 -0.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6398 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 -3.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -0.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 -0.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 -1.8197 0.0000 O 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 7.1447 0.8250 0.0000 C 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 5.0013 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 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 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 2.8579 0.0000 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 4.2868 -0.0000 0.0000 C 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 1.4289 -0.0000 0.0000 C 0 0 1 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 2.1434 -1.2375 0.0000 O 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 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 1 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 0.0000 0.8250 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 0.7145 2.0625 0.0000 O 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 2.1434 1.2375 0.0000 C 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 0.2295 -1.0799 0.0000 O 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 6 0 0 0 9 13 2 0 0 0 0 7 14 1 6 0 0 0 6 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 6 19 1 6 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 2 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 27 30 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 2 0 0 0 0 36 31 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 26 43 1 0 0 0 0 43 44 2 0 0 0 0 36 45 1 6 0 0 0 22 46 1 0 0 0 0 46 47 2 0 0 0 0 2 47 1 0 0 0 0 M END > <DATABASE_ID> NP0332933 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O)C=CC(=C2O1)C1=C(O)C2=C(O[C@]3([C@H](O)[C@@H](C)CC(O)=C3C2=O)C(=O)OC)C=C1)C(=O)OC > <INCHI_IDENTIFIER> InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-19(45-32(23,27(12)39)30(41)43-4)8-6-14(24(22)37)15-5-7-16(33)21-18(35)11-31(29(40)42-3,46-26(15)21)28-13(2)10-20(36)44-28/h5-8,12-13,27-28,33-34,37,39H,9-11H2,1-4H3/t12-,13-,27+,28-,31+,32+/m0/s1 > <INCHI_KEY> GHQRQPAIRKIZDP-AKBFVYQBSA-N > <FORMULA> C32H30O14 > <MOLECULAR_WEIGHT> 638.578 > <EXACT_MASS> 638.163555646 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 61.29209634115305 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate > <JCHEM_LOGP> 2.9331879353333337 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.409479084641145 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.455419553033514 > <JCHEM_PKA_STRONGEST_BASIC> -3.493185660254414 > <JCHEM_POLAR_SURFACE_AREA> 212.41999999999996 > <JCHEM_REFRACTIVITY> 154.1781 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-8-yl]-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332933 (chrysoxanthone D)HEADER PROTEIN 14-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-JAN-23 0 HETATM 1 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 10.669 -0.000 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.013 -1.950 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 11.386 -3.444 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 10.080 -4.260 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.900 -3.270 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.477 -1.842 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.661 -0.536 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 9.972 -5.796 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 10.411 -0.532 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 12.993 -1.950 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 14.510 -1.682 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 15.500 -2.862 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 12.466 -3.397 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.336 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 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.667 -1.540 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 5.335 -1.540 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.000 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 0.428 -2.016 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 47 CONECT 3 2 4 20 CONECT 4 3 5 22 CONECT 5 4 6 CONECT 6 5 7 15 19 CONECT 7 6 8 11 14 CONECT 8 7 9 CONECT 9 8 10 13 CONECT 10 9 11 CONECT 11 10 7 12 CONECT 12 11 CONECT 13 9 CONECT 14 7 CONECT 15 6 16 18 CONECT 16 15 17 CONECT 17 16 CONECT 18 15 CONECT 19 6 20 CONECT 20 19 3 21 CONECT 21 20 CONECT 22 4 23 46 CONECT 23 22 24 29 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 43 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 23 CONECT 30 27 31 CONECT 31 30 32 36 42 CONECT 32 31 33 35 CONECT 33 32 34 CONECT 34 33 CONECT 35 32 CONECT 36 31 37 45 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 31 43 CONECT 43 42 26 44 CONECT 44 43 CONECT 45 36 CONECT 46 22 47 CONECT 47 46 2 MASTER 0 0 0 0 0 0 0 0 47 0 104 0 END SMILES for NP0332933 (chrysoxanthone D)[H][C@@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O)C=CC(=C2O1)C1=C(O)C2=C(O[C@]3([C@H](O)[C@@H](C)CC(O)=C3C2=O)C(=O)OC)C=C1)C(=O)OC INCHI for NP0332933 (chrysoxanthone D)InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-19(45-32(23,27(12)39)30(41)43-4)8-6-14(24(22)37)15-5-7-16(33)21-18(35)11-31(29(40)42-3,46-26(15)21)28-13(2)10-20(36)44-28/h5-8,12-13,27-28,33-34,37,39H,9-11H2,1-4H3/t12-,13-,27+,28-,31+,32+/m0/s1 3D Structure for NP0332933 (chrysoxanthone D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 638.5780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 638.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (3S,4R,4aR)-1,4,8-trihydroxy-7-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-8-yl]-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O)C=CC(=C2O1)C1=C(O)C2=C(O[C@]3([C@H](O)[C@@H](C)CC(O)=C3C2=O)C(=O)OC)C=C1)C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-19(45-32(23,27(12)39)30(41)43-4)8-6-14(24(22)37)15-5-7-16(33)21-18(35)11-31(29(40)42-3,46-26(15)21)28-13(2)10-20(36)44-28/h5-8,12-13,27-28,33-34,37,39H,9-11H2,1-4H3/t12-,13-,27+,28-,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GHQRQPAIRKIZDP-AKBFVYQBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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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 |
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