Showing NP-Card for Paecillin D (NP0332850)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2024-04-26 20:45:08 UTC | |||||||||||||||
Updated at | 2024-09-03 04:20:28 UTC | |||||||||||||||
NP-MRD ID | NP0332850 | |||||||||||||||
Natural Product DOI | https://doi.org/10.57994/2127 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Paecillin D | |||||||||||||||
Description | Based on a literature review very few articles have been published on methyl (2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate. | |||||||||||||||
Structure | MOL for NP0332850 (Paecillin D)Mrv2104 01082323222D 48 53 0 0 1 0 999 V2000 -7.1627 -2.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 -2.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 -1.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0736 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 -2.3317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6028 -1.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -3.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 -3.3935 0.0000 O 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 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 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 -1.4289 -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 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 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 -0.4125 0.0000 C 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 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4256 0.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9882 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 1.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1397 1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 0.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -1.3310 0.0000 O 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 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 O 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 -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 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 7 5 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 6 0 0 0 9 10 1 1 0 0 0 9 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 9 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 10 18 1 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 31 37 1 0 0 0 0 36 38 2 0 0 0 0 30 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 2 0 0 0 0 30 43 1 1 0 0 0 43 44 1 0 0 0 0 25 44 1 0 0 0 0 44 45 2 0 0 0 0 21 46 2 0 0 0 0 17 46 1 0 0 0 0 46 47 1 0 0 0 0 16 48 2 0 0 0 0 M END 3D SDF for NP0332850 (Paecillin D)Mrv2104 01082323222D 48 53 0 0 1 0 999 V2000 -7.1627 -2.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 -2.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 -1.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0736 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 -2.3317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6028 -1.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -3.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 -3.3935 0.0000 O 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 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 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 -1.4289 -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 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 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 -0.4125 0.0000 C 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 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4256 0.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9882 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 1.0467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1397 1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 0.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -1.3310 0.0000 O 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 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 O 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 -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 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 7 5 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 6 0 0 0 9 10 1 1 0 0 0 9 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 2 0 0 0 0 9 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 10 18 1 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 31 37 1 0 0 0 0 36 38 2 0 0 0 0 30 39 1 6 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 2 0 0 0 0 30 43 1 1 0 0 0 43 44 1 0 0 0 0 25 44 1 0 0 0 0 44 45 2 0 0 0 0 21 46 2 0 0 0 0 17 46 1 0 0 0 0 46 47 1 0 0 0 0 16 48 2 0 0 0 0 M END > <DATABASE_ID> NP0332850 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@@](CC2=O)(C(=O)OC)[C@]2([H])OC(=O)C[C@@H]2C)C=C1)C(=O)OC > <INCHI_IDENTIFIER> InChI=1S/C32H30O14/c1-13-9-21(35)43-27(13)31(29(39)41-3)11-17(33)23-19(45-31)7-5-15(25(23)37)16-6-8-20-24(26(16)38)18(34)12-32(46-20,30(40)42-4)28-14(2)10-22(36)44-28/h5-8,13-14,27-28,37-38H,9-12H2,1-4H3/t13-,14-,27+,28+,31+,32+/m0/s1 > <INCHI_KEY> OYMCWIDGOVGEEJ-MAVLABDMSA-N > <FORMULA> C32H30O14 > <MOLECULAR_WEIGHT> 638.578 > <EXACT_MASS> 638.163555646 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 63.1282634129307 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2R)-5-hydroxy-6-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate > <JCHEM_LOGP> 3.619092242666665 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.154266424796292 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.977934810815401 > <JCHEM_PKA_STRONGEST_BASIC> -4.690015093386635 > <JCHEM_POLAR_SURFACE_AREA> 198.26 > <JCHEM_REFRACTIVITY> 151.25780000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> methyl (2R)-5-hydroxy-6-[(2R)-5-hydroxy-2-(methoxycarbonyl)-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-6-yl]-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332850 (Paecillin D)HEADER PROTEIN 08-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-JAN-23 0 HETATM 1 O UNK 0 -13.370 -5.374 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -11.986 -4.699 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -10.626 -5.422 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -11.719 -3.183 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.194 -2.968 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.471 -1.609 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.519 -4.353 0.000 0.00 0.00 C+0 HETATM 8 H UNK 0 -8.592 -3.123 0.000 0.00 0.00 H+0 HETATM 9 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -8.529 -6.067 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.539 -7.247 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.022 -6.979 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -10.045 -6.335 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.528 0.677 0.000 0.00 0.00 C+0 HETATM 32 H UNK 0 5.578 -0.449 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 3.667 1.954 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.128 2.008 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.615 3.167 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.062 2.641 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 6.008 1.102 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 7.339 3.502 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 5.518 -1.037 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.508 0.142 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 8.024 -0.125 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 6.044 -2.485 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+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 -0.770 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 7 CONECT 4 2 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 3 8 9 CONECT 8 7 CONECT 9 7 10 11 15 CONECT 10 9 18 CONECT 11 9 12 14 CONECT 12 11 13 CONECT 13 12 CONECT 14 11 CONECT 15 9 16 CONECT 16 15 17 48 CONECT 17 16 18 46 CONECT 18 17 10 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 46 CONECT 22 21 23 28 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 44 CONECT 26 25 27 29 CONECT 27 26 28 CONECT 28 27 22 CONECT 29 26 30 CONECT 30 29 31 39 43 CONECT 31 30 32 33 37 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 38 CONECT 37 36 31 CONECT 38 36 CONECT 39 30 40 42 CONECT 40 39 41 CONECT 41 40 CONECT 42 39 CONECT 43 30 44 CONECT 44 43 25 45 CONECT 45 44 CONECT 46 21 17 47 CONECT 47 46 CONECT 48 16 MASTER 0 0 0 0 0 0 0 0 48 0 106 0 END SMILES for NP0332850 (Paecillin D)[H][C@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@@](CC2=O)(C(=O)OC)[C@]2([H])OC(=O)C[C@@H]2C)C=C1)C(=O)OC INCHI for NP0332850 (Paecillin D)InChI=1S/C32H30O14/c1-13-9-21(35)43-27(13)31(29(39)41-3)11-17(33)23-19(45-31)7-5-15(25(23)37)16-6-8-20-24(26(16)38)18(34)12-32(46-20,30(40)42-4)28-14(2)10-22(36)44-28/h5-8,13-14,27-28,37-38H,9-12H2,1-4H3/t13-,14-,27+,28+,31+,32+/m0/s1 3D Structure for NP0332850 (Paecillin D) | |||||||||||||||
Synonyms |
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Chemical Formula | C32H30O14 | |||||||||||||||
Average Mass | 638.5780 Da | |||||||||||||||
Monoisotopic Mass | 638.16356 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(O[C@@](CC2=O)(C(=O)OC)[C@]2([H])OC(=O)C[C@@H]2C)C=C1)C(=O)OC | |||||||||||||||
InChI Identifier | InChI=1S/C32H30O14/c1-13-9-21(35)43-27(13)31(29(39)41-3)11-17(33)23-19(45-31)7-5-15(25(23)37)16-6-8-20-24(26(16)38)18(34)12-32(46-20,30(40)42-4)28-14(2)10-22(36)44-28/h5-8,13-14,27-28,37-38H,9-12H2,1-4H3/t13-,14-,27+,28+,31+,32+/m0/s1 | |||||||||||||||
InChI Key | OYMCWIDGOVGEEJ-MAVLABDMSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
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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 | ||||||||||||||||
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 | 163064408 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |