Showing NP-Card for chrysoxanthone F (NP0332935)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-05-02 07:41:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-02 17:38:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332935 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chrysoxanthone F | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332935 (chrysoxanthone F)Mrv2104 01142310182D 47 52 0 0 1 0 999 V2000 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 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 2 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 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -1.5787 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 1.4289 -0.0000 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 0.7145 -1.2375 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 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5303 -4.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2736 -4.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -4.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7905 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -5.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -5.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -5.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 -6.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -5.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 -6.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -4.6137 0.0000 O 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 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 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 -0.0000 -1.6500 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 -0.0000 0.0000 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 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 28 30 2 0 0 0 0 22 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 2 0 0 0 0 22 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 20 38 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 17 39 1 0 0 0 0 39 40 1 0 0 0 0 16 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 15 45 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 8 46 1 0 0 0 0 46 47 2 0 0 0 0 M END 3D SDF for NP0332935 (chrysoxanthone F)Mrv2104 01142310182D 47 52 0 0 1 0 999 V2000 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 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 2 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 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -1.5787 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 1.4289 -0.0000 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 0.7145 -1.2375 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 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5303 -4.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2736 -4.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -4.6994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7905 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -5.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -5.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -5.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 -6.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -5.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 -6.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -4.6137 0.0000 O 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 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 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 -0.0000 -1.6500 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 -0.0000 0.0000 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 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 28 30 2 0 0 0 0 22 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 2 0 0 0 0 22 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 20 38 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 17 39 1 0 0 0 0 39 40 1 0 0 0 0 16 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 15 45 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 8 46 1 0 0 0 0 46 47 2 0 0 0 0 M END > <DATABASE_ID> NP0332935 > <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=CC=C(O)C2=C1O[C@]1([C@H](O)[C@@H](C)CC(O)=C1C2=O)C(=O)OC)C(=O)OC > <INCHI_IDENTIFIER> InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-16(33)7-5-15(26(22)46-32(23,27(12)39)30(41)43-4)14-6-8-19-21(24(14)37)18(35)11-31(45-19,29(40)42-3)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> CNTNPWNWDPJOFV-AKBFVYQBSA-N > <FORMULA> C32H30O14 > <MOLECULAR_WEIGHT> 638.578 > <EXACT_MASS> 638.163555646 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 61.57467015519791 > <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-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-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> 8.38403226569772 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.688162119843945 > <JCHEM_PKA_STRONGEST_BASIC> -3.4932036061333567 > <JCHEM_POLAR_SURFACE_AREA> 212.42 > <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-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-6-yl]-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332935 (chrysoxanthone F)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 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.335 -1.540 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 4.001 -3.850 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 5.961 -2.947 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.990 -8.880 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 -0.511 -9.226 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 2.526 -8.772 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.342 -7.466 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.103 -10.200 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.923 -11.190 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 0.617 -10.374 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 2.031 -12.726 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.990 -8.880 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.463 -10.327 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.453 -11.507 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.506 -8.612 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.000 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 9 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 46 CONECT 9 8 2 10 14 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 CONECT 13 10 CONECT 14 9 15 CONECT 15 14 16 45 CONECT 16 15 17 41 CONECT 17 16 18 39 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 38 CONECT 21 20 22 CONECT 22 21 23 31 35 CONECT 23 22 24 25 29 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 CONECT 29 28 23 CONECT 30 28 CONECT 31 22 32 34 CONECT 32 31 33 CONECT 33 32 CONECT 34 31 CONECT 35 22 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 20 36 39 CONECT 39 38 17 40 CONECT 40 39 CONECT 41 16 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 15 43 46 CONECT 46 45 8 47 CONECT 47 46 MASTER 0 0 0 0 0 0 0 0 47 0 104 0 END SMILES for NP0332935 (chrysoxanthone F)[H][C@@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O)C(=CC=C2O1)C1=CC=C(O)C2=C1O[C@]1([C@H](O)[C@@H](C)CC(O)=C1C2=O)C(=O)OC)C(=O)OC INCHI for NP0332935 (chrysoxanthone F)InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-16(33)7-5-15(26(22)46-32(23,27(12)39)30(41)43-4)14-6-8-19-21(24(14)37)18(35)11-31(45-19,29(40)42-3)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 NP0332935 (chrysoxanthone F) | |||||||||||||||||||||||||||||||||||||||||||||||||||
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-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-3-methyl-9-oxo-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (3S,4R,4aR)-1,4,8-trihydroxy-5-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-6-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=CC=C(O)C2=C1O[C@]1([C@H](O)[C@@H](C)CC(O)=C1C2=O)C(=O)OC)C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-16(33)7-5-15(26(22)46-32(23,27(12)39)30(41)43-4)14-6-8-19-21(24(14)37)18(35)11-31(45-19,29(40)42-3)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 | CNTNPWNWDPJOFV-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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