Showing NP-Card for Glenthmycin J (NP0331389)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-12-23 12:04:20 UTC | |||||||||||||||
Updated at | 2024-04-19 09:39:37 UTC | |||||||||||||||
NP-MRD ID | NP0331389 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Glenthmycin J | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331389 (Glenthmycin J)Mrv1652312232213042D 42 46 0 0 1 0 999 V2000 4.3663 -2.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 0.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.6533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0925 0.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3236 1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 2.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6621 1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 0.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2991 0.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8837 0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5883 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -1.0581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7733 -1.8503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6026 -2.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 -1.4364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2819 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 -1.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -0.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3128 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -0.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9062 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -1.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 0.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 0.0738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3765 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 0.3789 0.0000 C 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 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 3 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 22 29 1 1 0 0 0 22 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 17 32 1 0 0 0 0 32 33 1 0 0 0 0 4 33 1 0 0 0 0 33 34 2 0 0 0 0 32 35 1 1 0 0 0 8 36 1 6 0 0 0 8 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 7 42 1 0 0 0 0 M END 3D SDF for NP0331389 (Glenthmycin J)Mrv1652312232213042D 42 46 0 0 1 0 999 V2000 4.3663 -2.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 0.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.6533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0925 0.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3236 1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 2.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6621 1.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 0.5264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2991 0.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8837 0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5883 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -1.0581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7733 -1.8503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6026 -2.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 -1.4364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2819 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 -1.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -0.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3128 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -0.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9062 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -1.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 0.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 0.0738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3765 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 0.3789 0.0000 C 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 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 3 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 22 29 1 1 0 0 0 22 30 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 17 32 1 0 0 0 0 32 33 1 0 0 0 0 4 33 1 0 0 0 0 33 34 2 0 0 0 0 32 35 1 1 0 0 0 8 36 1 6 0 0 0 8 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 7 42 1 0 0 0 0 M END > <DATABASE_ID> NP0331389 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]12C=C(C)[C@H](C)C[C@]11OC(=O)C(=C1O)C(=O)[C@@]1(C)[C@]3([H])[C@@H](C)CC[C@H](O)[C@@]3([H])C=C(C)[C@@]1([H])C(C)=CCC\C(C)=C/2 > <INCHI_IDENTIFIER> InChI=1S/C33H44O5/c1-17-9-8-10-18(2)27-21(5)15-24-25(34)12-11-19(3)28(24)32(27,7)29(35)26-30(36)33(38-31(26)37)16-22(6)20(4)14-23(33)13-17/h10,13-15,19,22-25,27-28,34,36H,8-9,11-12,16H2,1-7H3/b17-13-,18-10-/t19-,22+,23+,24+,25-,27+,28+,32+,33-/m0/s1 > <INCHI_KEY> CAGRXMHEDNKEQV-WVEXIZOASA-N > <FORMULA> C33H44O5 > <MOLECULAR_WEIGHT> 520.71 > <EXACT_MASS> 520.318874517 $$$$ PDB for NP0331389 (Glenthmycin J)HEADER PROTEIN 23-DEC-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-DEC-22 0 HETATM 1 O UNK 0 8.150 -5.337 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 8.541 -3.536 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 7.062 -2.847 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 9.404 -2.085 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.663 -0.942 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 9.056 0.834 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 6.907 -1.219 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.773 0.281 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.204 2.029 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.310 3.330 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.261 4.564 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.744 4.143 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.351 4.251 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 11.712 3.420 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.022 2.537 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.303 3.512 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.221 0.983 0.000 0.00 0.00 C+0 HETATM 18 H UNK 0 11.758 1.465 0.000 0.00 0.00 H+0 HETATM 19 C UNK 0 14.716 0.615 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 16.031 1.529 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 15.146 -0.863 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.080 -1.975 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 14.510 -3.454 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 16.058 -3.935 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 13.444 -4.565 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.949 -4.198 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.305 -2.681 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.860 -3.263 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 13.015 -3.087 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 12.585 -1.608 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 13.651 -0.496 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 12.155 -0.129 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.025 -1.300 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 12.327 -2.571 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 11.682 -1.822 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 4.241 0.444 0.000 0.00 0.00 H+0 HETATM 37 C UNK 0 5.821 -1.341 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.721 -1.543 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.579 -3.616 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.308 0.138 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.036 0.296 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.994 0.707 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 7 CONECT 4 2 5 33 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 3 8 42 CONECT 8 7 9 36 37 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 32 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 29 30 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 CONECT 29 22 CONECT 30 22 27 31 32 CONECT 31 30 CONECT 32 30 17 33 35 CONECT 33 32 4 34 CONECT 34 33 CONECT 35 32 CONECT 36 8 CONECT 37 8 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 7 MASTER 0 0 0 0 0 0 0 0 42 0 92 0 END SMILES for NP0331389 (Glenthmycin J)[H][C@@]12C=C(C)[C@H](C)C[C@]11OC(=O)C(=C1O)C(=O)[C@@]1(C)[C@]3([H])[C@@H](C)CC[C@H](O)[C@@]3([H])C=C(C)[C@@]1([H])C(C)=CCC\C(C)=C/2 INCHI for NP0331389 (Glenthmycin J)InChI=1S/C33H44O5/c1-17-9-8-10-18(2)27-21(5)15-24-25(34)12-11-19(3)28(24)32(27,7)29(35)26-30(36)33(38-31(26)37)16-22(6)20(4)14-23(33)13-17/h10,13-15,19,22-25,27-28,34,36H,8-9,11-12,16H2,1-7H3/b17-13-,18-10-/t19-,22+,23+,24+,25-,27+,28+,32+,33-/m0/s1 3D Structure for NP0331389 (Glenthmycin J) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C33H44O5 | |||||||||||||||
Average Mass | 520.7100 Da | |||||||||||||||
Monoisotopic Mass | 520.31887 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]12C=C(C)[C@H](C)C[C@]11OC(=O)C(=C1O)C(=O)[C@@]1(C)[C@]3([H])[C@@H](C)CC[C@H](O)[C@@]3([H])C=C(C)[C@@]1([H])C(C)=CCC\C(C)=C/2 | |||||||||||||||
InChI Identifier | InChI=1S/C33H44O5/c1-17-9-8-10-18(2)27-21(5)15-24-25(34)12-11-19(3)28(24)32(27,7)29(35)26-30(36)33(38-31(26)37)16-22(6)20(4)14-23(33)13-17/h10,13-15,19,22-25,27-28,34,36H,8-9,11-12,16H2,1-7H3/b17-13-,18-10-/t19-,22+,23+,24+,25-,27+,28+,32+,33-/m0/s1 | |||||||||||||||
InChI Key | CAGRXMHEDNKEQV-WVEXIZOASA-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 |