Showing NP-Card for Reducted akunolide A and B (NP0332017)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2023-10-24 04:01:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 10:11:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332017 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Reducted akunolide A and B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332017 (Reducted akunolide A and B)Mrv2104 10242304012D 50 52 0 0 1 0 999 V2000 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 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 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 2 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 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 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 5.0013 2.8875 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 6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.8875 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 2.2414 1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3789 1.9912 0.0000 O 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 1 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 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 H 0 0 0 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 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 O 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 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 H 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 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 7 6 1 0 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 11 12 1 6 0 0 0 12 13 1 0 0 0 0 13 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 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 21 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 2 29 1 0 0 0 0 9 30 2 0 0 0 0 7 31 1 1 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 35 32 1 0 0 0 0 35 36 1 0 0 0 0 37 36 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 41 40 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 44 41 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 37 1 0 0 0 0 47 48 1 1 0 0 0 35 49 1 1 0 0 0 35 50 1 0 0 0 0 4 50 1 0 0 0 0 M END 3D SDF for NP0332017 (Reducted akunolide A and B)Mrv2104 10242304012D 50 52 0 0 1 0 999 V2000 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 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 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 2 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 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 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 5.0013 2.8875 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 6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.8875 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 2.2414 1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3789 1.9912 0.0000 O 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 1 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 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 4.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 H 0 0 0 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 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 O 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 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 H 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 2 1 1 6 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 7 6 1 0 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 11 12 1 6 0 0 0 12 13 1 0 0 0 0 13 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 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 21 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 2 29 1 0 0 0 0 9 30 2 0 0 0 0 7 31 1 1 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 35 32 1 0 0 0 0 35 36 1 0 0 0 0 37 36 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 41 40 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 44 41 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 37 1 0 0 0 0 47 48 1 1 0 0 0 35 49 1 1 0 0 0 35 50 1 0 0 0 0 4 50 1 0 0 0 0 M END > <DATABASE_ID> NP0332017 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](CCCCCCCCC)C(C)(C)[C@H](O)C[C@@H](C)C[C@@H](O)C1)O2 > <INCHI_IDENTIFIER> InChI=1S/C36H66O10/c1-9-10-11-12-13-14-15-16-28-35(3,4)27(38)18-23(2)17-24(37)19-25-20-29(36(5,6)30(44-25)21-31(39)45-28)46-34-32(40)33(42-8)26(41-7)22-43-34/h23-30,32-34,37-38,40H,9-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 > <INCHI_KEY> CDEWIWAGPMUKLY-FBWVBYSTSA-N > <FORMULA> C36H66O10 > <MOLECULAR_WEIGHT> 658.914 > <EXACT_MASS> 658.465598325 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 76.89905237636202 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-nonyl-4,17-dioxabicyclo[11.3.1]heptadecan-3-one > <JCHEM_LOGP> 5.559848753333334 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.523648567040388 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.362707398268672 > <JCHEM_PKA_STRONGEST_BASIC> -2.724915808134212 > <JCHEM_POLAR_SURFACE_AREA> 133.14000000000001 > <JCHEM_REFRACTIVITY> 174.59829999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-nonyl-4,17-dioxabicyclo[11.3.1]heptadecan-3-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332017 (Reducted akunolide A and B)HEADER PROTEIN 24-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-OCT-23 0 HETATM 1 O UNK 0 -0.000 3.080 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.667 3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 -4.001 3.850 0.000 0.00 0.00 H+0 HETATM 6 O UNK 0 -1.334 5.390 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.000 7.700 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 1.334 5.390 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 5.390 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 5.390 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.336 5.390 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.003 5.390 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.337 4.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.670 5.390 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 4.184 3.347 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.194 1.633 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 0.707 3.717 0.000 0.00 0.00 O+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 -0.000 -1.540 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.334 0.770 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.667 7.700 0.000 0.00 0.00 O+0 HETATM 31 H UNK 0 -1.334 8.470 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 -2.667 7.700 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.677 8.880 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.657 8.880 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.001 6.930 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.335 7.700 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 -6.668 8.470 0.000 0.00 0.00 H+0 HETATM 39 O UNK 0 -6.668 5.390 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.002 4.620 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.336 5.390 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.669 4.620 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -10.669 3.080 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.336 6.930 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -10.669 7.700 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -10.669 9.240 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.002 7.700 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 49 H UNK 0 -5.335 6.160 0.000 0.00 0.00 H+0 HETATM 50 C UNK 0 -4.001 5.390 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 29 CONECT 3 2 4 CONECT 4 3 5 6 50 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 31 32 CONECT 8 7 9 CONECT 9 8 10 30 CONECT 10 9 11 CONECT 11 10 12 21 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 CONECT 21 11 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 2 CONECT 30 9 CONECT 31 7 CONECT 32 7 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 36 49 50 CONECT 36 35 37 CONECT 37 36 38 39 47 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 44 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 47 CONECT 45 44 46 CONECT 46 45 CONECT 47 44 37 48 CONECT 48 47 CONECT 49 35 CONECT 50 35 4 MASTER 0 0 0 0 0 0 0 0 50 0 104 0 END SMILES for NP0332017 (Reducted akunolide A and B)[H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](CCCCCCCCC)C(C)(C)[C@H](O)C[C@@H](C)C[C@@H](O)C1)O2 INCHI for NP0332017 (Reducted akunolide A and B)InChI=1S/C36H66O10/c1-9-10-11-12-13-14-15-16-28-35(3,4)27(38)18-23(2)17-24(37)19-25-20-29(36(5,6)30(44-25)21-31(39)45-28)46-34-32(40)33(42-8)26(41-7)22-43-34/h23-30,32-34,37-38,40H,9-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 3D Structure for NP0332017 (Reducted akunolide A and B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H66O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 658.9140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 658.46560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-nonyl-4,17-dioxabicyclo[11.3.1]heptadecan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-nonyl-4,17-dioxabicyclo[11.3.1]heptadecan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](CCCCCCCCC)C(C)(C)[C@H](O)C[C@@H](C)C[C@@H](O)C1)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H66O10/c1-9-10-11-12-13-14-15-16-28-35(3,4)27(38)18-23(2)17-24(37)19-25-20-29(36(5,6)30(44-25)21-31(39)45-28)46-34-32(40)33(42-8)26(41-7)22-43-34/h23-30,32-34,37-38,40H,9-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CDEWIWAGPMUKLY-FBWVBYSTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 |