Showing NP-Card for Tenuifoliose X (NP0331282)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||
| Created at | 2022-12-22 08:25:42 UTC | |||||||||||||||
| Updated at | 2024-04-19 09:35:24 UTC | |||||||||||||||
| NP-MRD ID | NP0331282 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Tenuifoliose X | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0331282 (Tenuifoliose X)
Mrv1652312222209252D
104112 0 0 1 0 999 V2000
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M END
3D SDF for NP0331282 (Tenuifoliose X)
Mrv1652312222209252D
104112 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
NP0331282
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](COC(C)=O)O[C@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C66H84O38/c1-27-43(76)47(80)50(83)61(91-27)93-34-17-12-31(20-35(34)88-4)14-19-42(75)98-55-40(25-89-28(2)71)97-65(104-66(26-90-41(74)18-13-30-10-15-33(73)16-11-30)59(46(79)38(23-69)103-66)102-60(87)32-8-6-5-7-9-32)58(101-63-52(85)49(82)45(78)37(22-68)95-63)57(55)100-64-53(86)56(54(92-29(3)72)39(24-70)96-64)99-62-51(84)48(81)44(77)36(21-67)94-62/h5-20,27,36-40,43-59,61-65,67-70,73,76-86H,21-26H2,1-4H3/b18-13+,19-14+/t27-,36+,37+,38+,39+,40+,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58+,59-,61?,62-,63-,64-,65+,66-/m0/s1
> <INCHI_KEY>
WMBDTECBPRETHZ-FQFUNLJKSA-N
> <FORMULA>
C66H84O38
> <MOLECULAR_WEIGHT>
1485.36
> <EXACT_MASS>
1484.464058265
$$$$
PDB for NP0331282 (Tenuifoliose X)HEADER PROTEIN 22-DEC-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-DEC-22 0 HETATM 1 O UNK 0 -10.264 -18.714 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -9.637 -17.307 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.543 -16.061 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.083 -16.061 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -12.988 -17.307 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -12.558 -14.596 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -14.023 -14.121 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -14.343 -12.614 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.808 -12.138 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -16.952 -13.169 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -18.475 -12.903 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -18.737 -11.187 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -17.593 -10.156 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -16.338 -10.573 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -13.199 -11.584 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -10.067 -14.596 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -11.313 -13.691 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.557 -12.350 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.017 -12.333 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -8.233 -13.659 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.693 -13.643 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.909 -14.968 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.369 -14.952 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.613 -13.611 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.073 -13.595 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.289 -14.920 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 0.251 -14.904 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.045 -16.262 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.585 -16.278 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.989 -15.001 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -12.069 -12.350 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -11.285 -11.024 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -12.041 -9.682 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -13.580 -9.666 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -14.364 -10.992 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -15.904 -10.976 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -16.836 -10.263 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -16.688 -12.301 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -18.228 -12.285 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -15.932 -13.643 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -16.716 -14.968 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -14.392 -13.659 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -13.636 -15.001 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -14.420 -16.326 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -13.608 -12.333 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -11.257 -8.357 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.013 -7.015 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -13.553 -6.999 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -14.309 -5.657 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -13.525 -4.332 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -15.848 -5.641 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -16.604 -4.300 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -15.821 -2.974 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -16.577 -1.632 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -18.116 -1.616 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -15.793 -0.307 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -16.549 1.035 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -14.253 -0.323 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -13.469 1.003 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -13.497 -1.665 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.957 -1.681 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -11.201 -3.022 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -14.281 -2.990 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -16.632 -6.967 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -18.172 -6.951 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -18.928 -5.609 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -18.144 -4.283 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -20.468 -5.593 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -15.876 -8.308 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -16.660 -9.634 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -18.200 -9.618 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -14.336 -8.325 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -9.717 -8.373 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.933 -7.047 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -9.689 -5.706 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.905 -4.380 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.661 -3.039 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.877 -1.713 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.337 -1.729 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.553 -0.404 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.013 -0.420 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.257 -1.761 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.309 0.938 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -6.525 2.264 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -7.281 3.605 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -8.821 3.621 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -9.577 4.963 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -11.117 4.979 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -8.793 6.289 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -9.549 7.630 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -7.253 6.272 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.469 7.598 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -6.497 4.931 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -4.957 4.915 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -8.849 0.954 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -9.633 -0.371 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -11.229 -5.690 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 -8.961 -9.715 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -7.421 -9.731 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -6.665 -11.072 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -5.125 -11.089 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -4.341 -9.763 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -4.369 -12.430 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -9.745 -11.040 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 16 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 17 CONECT 7 6 8 CONECT 8 7 9 15 CONECT 9 8 10 14 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 9 CONECT 15 8 CONECT 16 3 17 CONECT 17 16 6 18 31 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 30 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 29 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 23 CONECT 30 20 CONECT 31 17 32 CONECT 32 31 33 104 CONECT 33 32 34 46 CONECT 34 33 35 CONECT 35 34 36 45 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 35 CONECT 46 33 47 73 CONECT 47 46 48 CONECT 48 47 49 72 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 64 CONECT 52 51 53 CONECT 53 52 54 63 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 53 CONECT 64 51 65 69 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 64 70 72 CONECT 70 69 71 CONECT 71 70 CONECT 72 69 48 CONECT 73 46 74 98 CONECT 74 73 75 CONECT 75 74 76 97 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 96 CONECT 79 78 80 CONECT 80 79 81 83 CONECT 81 80 82 CONECT 82 81 CONECT 83 80 84 95 CONECT 84 83 85 CONECT 85 84 86 93 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 91 CONECT 90 89 CONECT 91 89 92 93 CONECT 92 91 CONECT 93 91 85 94 CONECT 94 93 CONECT 95 83 96 CONECT 96 95 78 CONECT 97 75 CONECT 98 73 99 104 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 98 32 MASTER 0 0 0 0 0 0 0 0 104 0 224 0 END SMILES for NP0331282 (Tenuifoliose X)COC1=C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](COC(C)=O)O[C@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)=C1 INCHI for NP0331282 (Tenuifoliose X)InChI=1S/C66H84O38/c1-27-43(76)47(80)50(83)61(91-27)93-34-17-12-31(20-35(34)88-4)14-19-42(75)98-55-40(25-89-28(2)71)97-65(104-66(26-90-41(74)18-13-30-10-15-33(73)16-11-30)59(46(79)38(23-69)103-66)102-60(87)32-8-6-5-7-9-32)58(101-63-52(85)49(82)45(78)37(22-68)95-63)57(55)100-64-53(86)56(54(92-29(3)72)39(24-70)96-64)99-62-51(84)48(81)44(77)36(21-67)94-62/h5-20,27,36-40,43-59,61-65,67-70,73,76-86H,21-26H2,1-4H3/b18-13+,19-14+/t27-,36+,37+,38+,39+,40+,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58+,59-,61?,62-,63-,64-,65+,66-/m0/s1 3D Structure for NP0331282 (Tenuifoliose X) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C66H84O38 | |||||||||||||||
| Average Mass | 1485.3600 Da | |||||||||||||||
| Monoisotopic Mass | 1484.46406 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](COC(C)=O)O[C@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)=C1 | |||||||||||||||
| InChI Identifier | InChI=1S/C66H84O38/c1-27-43(76)47(80)50(83)61(91-27)93-34-17-12-31(20-35(34)88-4)14-19-42(75)98-55-40(25-89-28(2)71)97-65(104-66(26-90-41(74)18-13-30-10-15-33(73)16-11-30)59(46(79)38(23-69)103-66)102-60(87)32-8-6-5-7-9-32)58(101-63-52(85)49(82)45(78)37(22-68)95-63)57(55)100-64-53(86)56(54(92-29(3)72)39(24-70)96-64)99-62-51(84)48(81)44(77)36(21-67)94-62/h5-20,27,36-40,43-59,61-65,67-70,73,76-86H,21-26H2,1-4H3/b18-13+,19-14+/t27-,36+,37+,38+,39+,40+,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58+,59-,61?,62-,63-,64-,65+,66-/m0/s1 | |||||||||||||||
| InChI Key | WMBDTECBPRETHZ-FQFUNLJKSA-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 | |||||||||||||||
