Showing NP-Card for Akunolide B acyclic derivative (NP0332583)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-02-27 00:00:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 10:11:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332583 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Akunolide B acyclic derivative | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332583 (Akunolide B acyclic derivative)Mrv2104 10242304012D 51 52 0 0 1 0 999 V2000 -5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 -9.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2881 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4315 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4282 -11.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9585 -10.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8605 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5749 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.7184 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -9.9000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 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 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 6 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 0 0 0 0 45 42 1 0 0 0 0 45 46 1 6 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 38 1 0 0 0 0 48 49 1 1 0 0 0 36 50 1 6 0 0 0 36 51 1 0 0 0 0 24 51 1 0 0 0 0 M END 3D SDF for NP0332583 (Akunolide B acyclic derivative)Mrv2104 10242304012D 51 52 0 0 1 0 999 V2000 -5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 -9.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2881 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7171 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4315 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4282 -11.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9585 -10.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8605 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5749 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.7184 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.2894 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -9.9000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 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 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 6 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 0 0 0 0 45 42 1 0 0 0 0 45 46 1 6 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 38 1 0 0 0 0 48 49 1 1 0 0 0 36 50 1 6 0 0 0 36 51 1 0 0 0 0 24 51 1 0 0 0 0 M END > <DATABASE_ID> NP0332583 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]1(C[C@H](O)C[C@H](C)C[C@@H](O)C(C)(C)[C@H](O)CCCCCCCCC)C[C@]([H])(O[C@]2([H])OC[C@@H](OC)[C@H](OC)[C@H]2O)C(C)(C)[C@]([H])(CC(O)=O)O1 > <INCHI_IDENTIFIER> InChI=1S/C36H68O11/c1-9-10-11-12-13-14-15-16-27(38)35(3,4)28(39)18-23(2)17-24(37)19-25-20-29(36(5,6)30(46-25)21-31(40)41)47-34-32(42)33(44-8)26(43-7)22-45-34/h23-30,32-34,37-39,42H,9-22H2,1-8H3,(H,40,41)/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 > <INCHI_KEY> KGLHZMOOXWBKCG-FBWVBYSTSA-N > <FORMULA> C36H68O11 > <MOLECULAR_WEIGHT> 676.929 > <EXACT_MASS> 676.47616301 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 115 > <JCHEM_AVERAGE_POLARIZABILITY> 77.94995037577847 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,4S,6R)-4-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-3,3-dimethyl-6-[(2R,4S,6R,8R)-2,6,8-trihydroxy-4,7,7-trimethylheptadecyl]oxan-2-yl]acetic acid > <JCHEM_LOGP> 4.895377628666668 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.360439267150182 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.087951339675763 > <JCHEM_PKA_STRONGEST_BASIC> -2.724915808126612 > <JCHEM_POLAR_SURFACE_AREA> 164.36999999999998 > <JCHEM_REFRACTIVITY> 178.09049999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> [(2S,4S,6R)-4-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-3,3-dimethyl-6-[(2R,4S,6R,8R)-2,6,8-trihydroxy-4,7,7-trimethylheptadecyl]oxan-2-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332583 (Akunolide B acyclic derivative)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 -9.336 -16.170 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -9.336 -17.710 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.668 -17.710 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.001 -17.710 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.334 -17.710 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 -18.480 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -17.710 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.439 -17.146 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.899 -19.814 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.003 -19.250 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -12.003 -20.790 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -14.670 -20.790 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -17.338 -19.250 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -17.338 -20.790 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -18.672 -18.480 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -20.005 -19.250 0.000 0.00 0.00 C+0 HETATM 25 H UNK 0 -20.005 -17.710 0.000 0.00 0.00 H+0 HETATM 26 O UNK 0 -20.005 -20.790 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -21.339 -21.560 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -21.339 -23.100 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -20.005 -23.870 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -18.672 -23.100 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -20.005 -25.410 0.000 0.00 0.00 O+0 HETATM 32 H UNK 0 -22.673 -22.330 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 -22.673 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -23.199 -22.237 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -24.189 -20.523 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -22.673 -19.250 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -24.006 -18.480 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -25.340 -19.250 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 -25.340 -17.710 0.000 0.00 0.00 H+0 HETATM 40 O UNK 0 -25.340 -20.790 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -26.674 -21.560 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -28.007 -20.790 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -29.341 -21.560 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -29.341 -23.100 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -28.007 -19.250 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -29.341 -18.480 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -29.341 -16.940 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -26.674 -18.480 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -26.674 -16.940 0.000 0.00 0.00 O+0 HETATM 50 H UNK 0 -22.673 -17.710 0.000 0.00 0.00 H+0 HETATM 51 C UNK 0 -21.339 -18.480 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 12 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 CONECT 12 2 13 14 15 CONECT 13 12 CONECT 14 12 CONECT 15 12 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 26 51 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 32 33 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 CONECT 32 27 CONECT 33 27 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 37 50 51 CONECT 37 36 38 CONECT 38 37 39 40 48 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 46 48 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 38 49 CONECT 49 48 CONECT 50 36 CONECT 51 36 24 MASTER 0 0 0 0 0 0 0 0 51 0 104 0 END SMILES for NP0332583 (Akunolide B acyclic derivative)[H][C@@]1(C[C@H](O)C[C@H](C)C[C@@H](O)C(C)(C)[C@H](O)CCCCCCCCC)C[C@]([H])(O[C@]2([H])OC[C@@H](OC)[C@H](OC)[C@H]2O)C(C)(C)[C@]([H])(CC(O)=O)O1 INCHI for NP0332583 (Akunolide B acyclic derivative)InChI=1S/C36H68O11/c1-9-10-11-12-13-14-15-16-27(38)35(3,4)28(39)18-23(2)17-24(37)19-25-20-29(36(5,6)30(46-25)21-31(40)41)47-34-32(42)33(44-8)26(43-7)22-45-34/h23-30,32-34,37-39,42H,9-22H2,1-8H3,(H,40,41)/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 3D Structure for NP0332583 (Akunolide B acyclic derivative) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H68O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 676.9290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 676.47616 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,4S,6R)-4-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-3,3-dimethyl-6-[(2R,4S,6R,8R)-2,6,8-trihydroxy-4,7,7-trimethylheptadecyl]oxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,4S,6R)-4-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-3,3-dimethyl-6-[(2R,4S,6R,8R)-2,6,8-trihydroxy-4,7,7-trimethylheptadecyl]oxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]1(C[C@H](O)C[C@H](C)C[C@@H](O)C(C)(C)[C@H](O)CCCCCCCCC)C[C@]([H])(O[C@]2([H])OC[C@@H](OC)[C@H](OC)[C@H]2O)C(C)(C)[C@]([H])(CC(O)=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H68O11/c1-9-10-11-12-13-14-15-16-27(38)35(3,4)28(39)18-23(2)17-24(37)19-25-20-29(36(5,6)30(46-25)21-31(40)41)47-34-32(42)33(44-8)26(43-7)22-45-34/h23-30,32-34,37-39,42H,9-22H2,1-8H3,(H,40,41)/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KGLHZMOOXWBKCG-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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General References | Not Available |