Showing NP-Card for 29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene (NP0331540)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-03-17 17:24:47 UTC | |||||||||||||||
Updated at | 2024-04-19 09:45:09 UTC | |||||||||||||||
NP-MRD ID | NP0331540 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)Mrv1652303172318242D 42 45 0 0 1 0 999 V2000 1.9106 -2.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -3.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0556 -3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 -2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -4.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2580 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0630 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5486 -0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7050 -2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2049 -3.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7974 -1.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -3.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 2 0 0 0 0 2 10 1 1 0 0 0 11 2 1 1 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 20 24 1 6 0 0 0 20 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 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 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 29 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 25 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 23 40 1 0 0 0 0 40 41 2 0 0 0 0 32 42 2 0 0 0 0 M END 3D MOL for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)3D SDF for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)Mrv1652303172318242D 42 45 0 0 1 0 999 V2000 1.9106 -2.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -3.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0556 -3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 -2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -4.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2580 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.6970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0630 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -0.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -1.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5486 -0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8928 -2.5163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7050 -2.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -2.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2049 -3.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7974 -1.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 -3.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 2 0 0 0 0 2 10 1 1 0 0 0 11 2 1 1 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 20 24 1 6 0 0 0 20 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 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 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 29 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 25 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 23 40 1 0 0 0 0 40 41 2 0 0 0 0 32 42 2 0 0 0 0 M END > <DATABASE_ID> NP0331540 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]1([C@H](OC(C)=O)[C@H](O)[C@@]2(C)[C@]3([H])CCC4=C(C)C(=O)[C@@H](O)C[C@@]4([H])[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)C > <INCHI_IDENTIFIER> InChI=1S/C31H44O8/c1-15(2)9-12-22(34)31(8,38)26-25(39-17(4)32)27(37)30(7)21-11-10-18-16(3)24(36)20(33)13-19(18)29(21,6)23(35)14-28(26,30)5/h9,12,15,19-21,25-27,33,37-38H,10-11,13-14H2,1-8H3/b12-9+/t19-,20+,21-,25+,26+,27+,28-,29+,30-,31+/m1/s1 > <INCHI_KEY> SNCZTDZJORZCTF-DQSAABEESA-N > <FORMULA> C31H44O8 > <MOLECULAR_WEIGHT> 544.685 > <EXACT_MASS> 544.303618377 $$$$ 3D-SDF for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)PDB for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)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 O UNK 0 3.566 -4.918 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.837 -7.079 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.312 -6.868 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.731 -5.442 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.206 -5.231 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.375 -3.804 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.740 -6.447 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 4.417 -8.505 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 5.998 -6.808 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.727 -4.647 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 4.215 -4.357 0.000 0.00 0.00 H+0 HETATM 13 C UNK 0 5.299 -3.168 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 3.851 -2.645 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 3.580 -1.129 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.132 -0.605 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.757 -0.136 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 6.624 -0.764 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.595 -6.083 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.159 -1.754 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 8.783 -4.426 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 14.377 -0.716 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 15.316 -5.967 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 37 H UNK 0 10.822 -2.707 0.000 0.00 0.00 H+0 HETATM 38 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 10.768 -6.781 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 10 11 CONECT 3 2 4 9 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 3 CONECT 10 2 CONECT 11 2 12 13 21 CONECT 12 11 CONECT 13 11 14 18 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 24 25 CONECT 21 20 11 22 23 CONECT 22 21 CONECT 23 21 40 CONECT 24 20 CONECT 25 20 26 27 38 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 36 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 42 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 29 37 38 CONECT 37 36 CONECT 38 36 25 39 40 CONECT 39 38 CONECT 40 38 23 41 CONECT 41 40 CONECT 42 32 MASTER 0 0 0 0 0 0 0 0 42 0 90 0 END 3D PDB for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)SMILES for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)[H][C@@]1([C@H](OC(C)=O)[C@H](O)[C@@]2(C)[C@]3([H])CCC4=C(C)C(=O)[C@@H](O)C[C@@]4([H])[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)C INCHI for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)InChI=1S/C31H44O8/c1-15(2)9-12-22(34)31(8,38)26-25(39-17(4)32)27(37)30(7)21-11-10-18-16(3)24(36)20(33)13-19(18)29(21,6)23(35)14-28(26,30)5/h9,12,15,19-21,25-27,33,37-38H,10-11,13-14H2,1-8H3/b12-9+/t19-,20+,21-,25+,26+,27+,28-,29+,30-,31+/m1/s1 Structure for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)3D Structure for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C31H44O8 | |||||||||||||||
Average Mass | 544.6850 Da | |||||||||||||||
Monoisotopic Mass | 544.30362 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]1([C@H](OC(C)=O)[C@H](O)[C@@]2(C)[C@]3([H])CCC4=C(C)C(=O)[C@@H](O)C[C@@]4([H])[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)C | |||||||||||||||
InChI Identifier | InChI=1S/C31H44O8/c1-15(2)9-12-22(34)31(8,38)26-25(39-17(4)32)27(37)30(7)21-11-10-18-16(3)24(36)20(33)13-19(18)29(21,6)23(35)14-28(26,30)5/h9,12,15,19-21,25-27,33,37-38H,10-11,13-14H2,1-8H3/b12-9+/t19-,20+,21-,25+,26+,27+,28-,29+,30-,31+/m1/s1 | |||||||||||||||
InChI Key | SNCZTDZJORZCTF-DQSAABEESA-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 |