Showing NP-Card for Aciculitin D (NP0331388)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-12-23 12:00:59 UTC | |||||||||||||||
| Updated at | 2026-02-18 03:54:48 UTC | |||||||||||||||
| NP-MRD ID | NP0331388 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/0336 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Aciculitin D | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0331388 (Aciculitin D)
Mrv1652312232213012D
99103 0 0 1 0 999 V2000
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M END
3D SDF for NP0331388 (Aciculitin D)
Mrv1652312232213012D
99103 0 0 1 0 999 V2000
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43 99 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331388
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(NC(=O)C(\NC(=O)[C@@H](O)[C@H](OC2OC[C@H](O)[C@@H](O)[C@H]2O)\C=C\C=C\CCCCCCC)=C/C)[C@@H](C)NC(=O)[C@@H]2CC3=C(N=CN3)C3=CC(C[C@@H](NC(=O)[C@]([H])(NC1=O)[C@@H](C)O)C(=O)N\C(=C\C)C(=O)N[C@]([H])([C@@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)O)C(=O)N2)=CC=C3O
> <INCHI_IDENTIFIER>
InChI=1S/C61H87N13O21/c1-7-10-11-12-13-14-15-16-17-18-41(95-61-51(84)49(82)40(79)26-94-61)50(83)60(93)68-34(9-3)52(85)72-44-28(4)66-54(87)37-23-35-47(65-27-64-35)32-21-31(19-20-38(32)77)22-36(69-59(92)46(30(6)76)73-57(44)90)55(88)67-33(8-2)53(86)74-48(39(78)24-42(62)80)56(89)63-25-43(81)71-45(29(5)75)58(91)70-37/h8-9,15-21,27-30,36-37,39-41,44-46,48-51,61,75-79,82-84H,7,10-14,22-26H2,1-6H3,(H2,62,80)(H,63,89)(H,64,65)(H,66,87)(H,67,88)(H,68,93)(H,69,92)(H,70,91)(H,71,81)(H,72,85)(H,73,90)(H,74,86)/b16-15+,18-17+,33-8+,34-9+/t28-,29-,30-,36-,37+,39+,40+,41-,44+,45+,46-,48-,49-,50+,51-,61?/m1/s1
> <INCHI_KEY>
ZANKJQBEKHOKCR-DIYMIJFMSA-N
> <FORMULA>
C61H87N13O21
> <MOLECULAR_WEIGHT>
1338.437
> <EXACT_MASS>
1337.613946873
$$$$
PDB for NP0331388 (Aciculitin D)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 -5.604 -15.842 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -6.886 -16.697 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.764 -18.231 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.046 -19.090 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.449 -18.437 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.457 -19.646 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -11.521 -20.810 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.857 -19.950 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -13.681 -18.611 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -13.793 -17.042 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.205 -15.594 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 -12.340 -14.302 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -11.894 -12.812 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.079 -11.487 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -10.766 -9.965 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -9.906 -8.667 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.341 -8.591 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -6.931 -9.263 0.000 0.00 0.00 N+0 HETATM 19 O UNK 0 -8.038 -7.081 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -9.892 -12.469 0.000 0.00 0.00 O+0 HETATM 21 H UNK 0 -10.488 -13.442 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 -13.299 -12.182 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.456 -10.650 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.862 -10.021 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 -15.019 -8.489 0.000 0.00 0.00 N+0 HETATM 26 O UNK 0 -16.110 -10.923 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -14.547 -13.084 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -14.565 -14.872 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -15.314 -16.800 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -15.865 -15.362 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -13.957 -21.028 0.000 0.00 0.00 O+0 HETATM 32 N UNK 0 -10.909 -22.285 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 -9.669 -23.255 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.116 -23.562 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.941 -25.092 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.529 -25.706 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -9.179 -26.008 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 -8.291 -22.032 0.000 0.00 0.00 H+0 HETATM 39 N UNK 0 -6.679 -22.916 0.000 0.00 0.00 N+0 HETATM 40 O UNK 0 -10.311 -24.655 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -9.535 -16.872 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.271 -15.986 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.406 -14.421 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.171 -13.501 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.677 -14.015 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.135 -14.332 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 -3.935 -12.729 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 -4.485 -11.247 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.657 -10.192 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 -6.627 -11.388 0.000 0.00 0.00 H+0 HETATM 51 C UNK 0 -4.687 -8.996 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.238 -7.558 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.166 -9.238 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -3.211 -10.381 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.670 -15.876 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 -3.609 -17.481 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 -3.954 -19.051 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.503 -19.565 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.667 -20.475 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 -3.334 -21.245 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 -2.000 -20.475 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.666 -21.245 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 -0.666 -22.785 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 0.667 -23.555 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 2.001 -22.785 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 2.001 -21.245 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 3.335 -23.555 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 3.335 -25.095 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 4.668 -25.865 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 4.668 -27.405 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 6.002 -28.175 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 7.336 -27.405 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 8.669 -28.175 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 7.336 -25.865 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 8.669 -25.095 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 6.002 -25.095 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 6.002 -23.555 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 4.668 -22.785 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 4.668 -21.245 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 6.002 -20.475 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.002 -18.935 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 7.336 -18.165 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 8.669 -18.935 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 10.003 -18.165 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 11.337 -18.935 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 12.670 -18.165 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 14.004 -18.935 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 15.338 -18.165 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 0.667 -25.095 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 0.667 -20.475 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.667 -18.935 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -2.000 -18.935 0.000 0.00 0.00 O+0 HETATM 93 H UNK 0 -6.001 -19.705 0.000 0.00 0.00 H+0 HETATM 94 C UNK 0 -5.546 -21.807 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -4.358 -22.787 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -2.151 -15.623 0.000 0.00 0.00 O+0 HETATM 97 N UNK 0 -7.665 -12.042 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 -9.204 -12.061 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 -9.663 -13.531 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 42 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 41 CONECT 6 5 7 CONECT 7 6 8 32 CONECT 8 7 9 31 CONECT 9 8 10 CONECT 10 9 11 29 CONECT 11 10 12 28 CONECT 12 11 13 CONECT 13 12 14 21 22 CONECT 14 13 15 20 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 49 CONECT 19 17 CONECT 20 14 CONECT 21 13 CONECT 22 13 23 27 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 22 CONECT 28 11 CONECT 29 10 30 CONECT 30 29 CONECT 31 8 CONECT 32 7 33 CONECT 33 32 34 40 CONECT 34 33 35 38 39 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 34 CONECT 39 34 94 CONECT 40 33 CONECT 41 5 42 CONECT 42 41 2 43 CONECT 43 42 44 99 CONECT 44 43 45 97 CONECT 45 44 46 CONECT 46 45 47 55 CONECT 47 46 48 CONECT 48 47 49 54 CONECT 49 48 18 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 48 CONECT 55 46 56 96 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 93 94 CONECT 60 59 61 CONECT 61 60 62 92 CONECT 62 61 63 90 CONECT 63 62 64 CONECT 64 63 65 89 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 78 CONECT 68 67 69 CONECT 69 68 70 76 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 69 77 CONECT 77 76 CONECT 78 67 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 CONECT 89 64 CONECT 90 62 91 CONECT 91 90 CONECT 92 61 CONECT 93 59 CONECT 94 59 39 95 CONECT 95 94 CONECT 96 55 CONECT 97 44 98 CONECT 98 97 99 CONECT 99 98 43 MASTER 0 0 0 0 0 0 0 0 99 0 206 0 END SMILES for NP0331388 (Aciculitin D)[H][C@]1(NC(=O)C(\NC(=O)[C@@H](O)[C@H](OC2OC[C@H](O)[C@@H](O)[C@H]2O)\C=C\C=C\CCCCCCC)=C/C)[C@@H](C)NC(=O)[C@@H]2CC3=C(N=CN3)C3=CC(C[C@@H](NC(=O)[C@]([H])(NC1=O)[C@@H](C)O)C(=O)N\C(=C\C)C(=O)N[C@]([H])([C@@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)O)C(=O)N2)=CC=C3O INCHI for NP0331388 (Aciculitin D)InChI=1S/C61H87N13O21/c1-7-10-11-12-13-14-15-16-17-18-41(95-61-51(84)49(82)40(79)26-94-61)50(83)60(93)68-34(9-3)52(85)72-44-28(4)66-54(87)37-23-35-47(65-27-64-35)32-21-31(19-20-38(32)77)22-36(69-59(92)46(30(6)76)73-57(44)90)55(88)67-33(8-2)53(86)74-48(39(78)24-42(62)80)56(89)63-25-43(81)71-45(29(5)75)58(91)70-37/h8-9,15-21,27-30,36-37,39-41,44-46,48-51,61,75-79,82-84H,7,10-14,22-26H2,1-6H3,(H2,62,80)(H,63,89)(H,64,65)(H,66,87)(H,67,88)(H,68,93)(H,69,92)(H,70,91)(H,71,81)(H,72,85)(H,73,90)(H,74,86)/b16-15+,18-17+,33-8+,34-9+/t28-,29-,30-,36-,37+,39+,40+,41-,44+,45+,46-,48-,49-,50+,51-,61?/m1/s1 3D Structure for NP0331388 (Aciculitin D) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C61H87N13O21 | |||||||||||||||
| Average Mass | 1338.4370 Da | |||||||||||||||
| Monoisotopic Mass | 1337.61395 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]1(NC(=O)C(\NC(=O)[C@@H](O)[C@H](OC2OC[C@H](O)[C@@H](O)[C@H]2O)\C=C\C=C\CCCCCCC)=C/C)[C@@H](C)NC(=O)[C@@H]2CC3=C(N=CN3)C3=CC(C[C@@H](NC(=O)[C@]([H])(NC1=O)[C@@H](C)O)C(=O)N\C(=C\C)C(=O)N[C@]([H])([C@@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)O)C(=O)N2)=CC=C3O | |||||||||||||||
| InChI Identifier | InChI=1S/C61H87N13O21/c1-7-10-11-12-13-14-15-16-17-18-41(95-61-51(84)49(82)40(79)26-94-61)50(83)60(93)68-34(9-3)52(85)72-44-28(4)66-54(87)37-23-35-47(65-27-64-35)32-21-31(19-20-38(32)77)22-36(69-59(92)46(30(6)76)73-57(44)90)55(88)67-33(8-2)53(86)74-48(39(78)24-42(62)80)56(89)63-25-43(81)71-45(29(5)75)58(91)70-37/h8-9,15-21,27-30,36-37,39-41,44-46,48-51,61,75-79,82-84H,7,10-14,22-26H2,1-6H3,(H2,62,80)(H,63,89)(H,64,65)(H,66,87)(H,67,88)(H,68,93)(H,69,92)(H,70,91)(H,71,81)(H,72,85)(H,73,90)(H,74,86)/b16-15+,18-17+,33-8+,34-9+/t28-,29-,30-,36-,37+,39+,40+,41-,44+,45+,46-,48-,49-,50+,51-,61?/m1/s1 | |||||||||||||||
| InChI Key | ZANKJQBEKHOKCR-DIYMIJFMSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
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| 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 | ||||||||||||||||
