Showing NP-Card for Glyclauxin A (NP0331555)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2023-03-17 18:02:29 UTC | |||||||||||||||
Updated at | 2024-09-03 04:16:06 UTC | |||||||||||||||
NP-MRD ID | NP0331555 | |||||||||||||||
Natural Product DOI | https://doi.org/10.57994/0531 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Glyclauxin A | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331555 (Glyclauxin A)Mrv1652303172319022D 46 53 0 0 1 0 999 V2000 2.3638 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 2.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 -0.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 -0.6069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2167 -0.3097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3442 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 -0.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6285 -0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -1.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3736 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 -2.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 0.1646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3369 -0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 -0.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -1.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 1.5996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1765 0.8843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3618 1.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 2.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 28 35 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 27 36 1 0 0 0 0 36 37 2 0 0 0 0 24 38 2 0 0 0 0 6 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 1 0 0 0 39 42 1 1 0 0 0 39 43 1 0 0 0 0 29 43 1 0 0 0 0 43 44 2 0 0 0 0 23 45 2 0 0 0 0 9 46 2 0 0 0 0 M END 3D SDF for NP0331555 (Glyclauxin A)Mrv1652303172319022D 46 53 0 0 1 0 999 V2000 2.3638 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 2.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 2.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 -0.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 -0.6069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2167 -0.3097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3442 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 -0.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6285 -0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -1.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3736 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 -2.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 0.1646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3369 -0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 -0.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -1.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 1.5996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1765 0.8843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3618 1.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 2.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 1.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 28 35 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 27 36 1 0 0 0 0 36 37 2 0 0 0 0 24 38 2 0 0 0 0 6 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 1 0 0 0 39 42 1 1 0 0 0 39 43 1 0 0 0 0 29 43 1 0 0 0 0 43 44 2 0 0 0 0 23 45 2 0 0 0 0 9 46 2 0 0 0 0 M END > <DATABASE_ID> NP0331555 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)C3=O)C1=O > <INCHI_IDENTIFIER> InChI=1S/C32H27NO12/c1-9-3-13(35)19-18-11(5-33(30(19)42)12-7-44-15(6-34)27(39)26(12)38)25(37)24-21(16(9)18)22-28(40)17-10(2)4-14(36)20-23(17)32(24,29(22)41)8-45-31(20)43/h3-5,12,15,22,26-27,29,34-36,38-39,41H,6-8H2,1-2H3/t12-,15+,22-,26+,27+,29-,32-/m0/s1 > <INCHI_KEY> WOQKKVMKDIJXSG-IIPPMNGDSA-N > <FORMULA> C32H27NO12 > <MOLECULAR_WEIGHT> 617.563 > <EXACT_MASS> 617.153325313 $$$$ PDB for NP0331555 (Glyclauxin A)HEADER PROTEIN 17-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-MAR-23 0 HETATM 1 C UNK 0 4.412 5.223 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.611 4.256 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.048 4.811 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.246 3.844 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 9.683 4.398 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 5.373 2.734 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.572 1.768 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.008 2.322 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.207 1.355 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 8.969 -0.166 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 10.168 -1.133 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.605 -0.578 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 11.842 0.943 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 12.803 -1.545 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 14.240 -0.990 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 12.565 -3.067 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.764 -4.033 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 13.526 -5.555 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 11.129 -3.621 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 9.930 -2.654 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.533 -0.721 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.334 0.246 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.897 -0.309 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.699 0.658 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.073 0.307 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.496 -1.218 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 1.497 -2.397 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 0.431 0.577 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.196 2.082 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.766 2.233 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.388 3.641 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.698 0.991 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.098 -0.436 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.034 -1.659 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.553 -0.642 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.020 -2.109 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.017 -3.282 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 3.937 2.180 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.501 2.986 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.196 1.651 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 0.675 1.893 0.000 0.00 0.00 O+0 HETATM 42 H UNK 0 3.026 4.433 0.000 0.00 0.00 H+0 HETATM 43 C UNK 0 0.908 3.284 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 0.422 4.745 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 4.659 -1.830 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 10.644 1.910 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 6 CONECT 3 2 4 CONECT 4 3 5 8 CONECT 5 4 CONECT 6 2 7 38 CONECT 7 6 8 22 CONECT 8 7 4 9 CONECT 9 8 10 46 CONECT 10 9 11 21 CONECT 11 10 12 20 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 19 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 20 CONECT 20 19 11 CONECT 21 10 22 CONECT 22 21 7 23 CONECT 23 22 24 45 CONECT 24 23 25 38 CONECT 25 24 26 28 40 CONECT 26 25 27 CONECT 27 26 36 CONECT 28 25 29 35 CONECT 29 28 30 43 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 28 33 36 CONECT 36 35 27 37 CONECT 37 36 CONECT 38 24 6 39 CONECT 39 38 40 42 43 CONECT 40 39 25 41 CONECT 41 40 CONECT 42 39 CONECT 43 39 29 44 CONECT 44 43 CONECT 45 23 CONECT 46 9 MASTER 0 0 0 0 0 0 0 0 46 0 106 0 END SMILES for NP0331555 (Glyclauxin A)[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)C3=O)C1=O INCHI for NP0331555 (Glyclauxin A)InChI=1S/C32H27NO12/c1-9-3-13(35)19-18-11(5-33(30(19)42)12-7-44-15(6-34)27(39)26(12)38)25(37)24-21(16(9)18)22-28(40)17-10(2)4-14(36)20-23(17)32(24,29(22)41)8-45-31(20)43/h3-5,12,15,22,26-27,29,34-36,38-39,41H,6-8H2,1-2H3/t12-,15+,22-,26+,27+,29-,32-/m0/s1 3D Structure for NP0331555 (Glyclauxin A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C32H27NO12 | |||||||||||||||
Average Mass | 617.5630 Da | |||||||||||||||
Monoisotopic Mass | 617.15333 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)C3=O)C1=O | |||||||||||||||
InChI Identifier | InChI=1S/C32H27NO12/c1-9-3-13(35)19-18-11(5-33(30(19)42)12-7-44-15(6-34)27(39)26(12)38)25(37)24-21(16(9)18)22-28(40)17-10(2)4-14(36)20-23(17)32(24,29(22)41)8-45-31(20)43/h3-5,12,15,22,26-27,29,34-36,38-39,41H,6-8H2,1-2H3/t12-,15+,22-,26+,27+,29-,32-/m0/s1 | |||||||||||||||
InChI Key | WOQKKVMKDIJXSG-IIPPMNGDSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
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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 |