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Showing NP-Card for Communesin O (NP0331561)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-03-18 16:07:14 UTC | |||||||||||||||
Updated at | 2023-03-18 16:08:10 UTC | |||||||||||||||
NP-MRD ID | NP0331561 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Communesin O | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331561 (Communesin O)Mrv1652303182317072D 40 46 0 0 1 0 999 V2000 6.6392 3.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 3.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 4.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7075 5.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4068 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3974 2.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8160 0.9531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7040 1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 2.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 0.6374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1127 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 1.6093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4924 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 1.9576 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -0.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8317 0.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2738 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6721 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2277 -0.8842 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 6 0 0 0 17 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 14 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 11 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 M END 3D SDF for NP0331561 (Communesin O)Mrv1652303182317072D 40 46 0 0 1 0 999 V2000 6.6392 3.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 3.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0377 4.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7075 5.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4068 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3974 2.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8160 0.9531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7040 1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 2.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 0.6374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1127 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 1.6093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4924 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 2.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 1.9576 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -0.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8317 0.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2738 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6721 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2277 -0.8842 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 6 0 0 0 17 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 14 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 11 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 M END > <DATABASE_ID> NP0331561 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12NC3=C(C=CC=C3)[C@@]34CCN(C(=O)CCCCC)C3([H])N3CC[C@]14C1=C(C=CC=C1N2C)[C@@]3([H])C=C(C)C > <INCHI_IDENTIFIER> InChI=1S/C32H40N4O/c1-5-6-7-15-27(37)36-19-16-31-23-12-8-9-13-24(23)33-29-32(31)17-18-35(30(31)36)26(20-21(2)3)22-11-10-14-25(28(22)32)34(29)4/h8-14,20,26,29-30,33H,5-7,15-19H2,1-4H3/t26-,29-,30?,31+,32+/m1/s1 > <INCHI_KEY> BDHPXOCPQBZZEL-UJIOLEELSA-N > <FORMULA> C32H40N4O > <MOLECULAR_WEIGHT> 496.699 > <EXACT_MASS> 496.320211924 $$$$ PDB for NP0331561 (Communesin O)HEADER PROTEIN 18-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 18-MAR-23 0 HETATM 1 O UNK 0 12.393 6.422 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 13.753 5.700 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.059 6.517 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.004 8.056 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.309 8.873 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.254 10.412 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.559 11.229 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 13.808 4.161 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 15.194 3.444 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.297 2.144 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.723 1.779 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.514 3.370 0.000 0.00 0.00 C+0 HETATM 13 H UNK 0 12.237 4.885 0.000 0.00 0.00 H+0 HETATM 14 C UNK 0 11.141 1.190 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.544 0.558 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.378 1.645 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.335 3.004 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.386 4.217 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.861 4.001 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.285 2.573 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.912 5.214 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 7.795 2.965 0.000 0.00 0.00 H+0 HETATM 23 N UNK 0 11.008 3.654 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 9.870 4.369 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.484 2.671 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.059 0.703 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.598 -0.827 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.592 -2.010 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.795 -0.929 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 10.234 -1.462 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 10.549 -2.970 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.352 -0.385 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 12.752 0.255 0.000 0.00 0.00 H+0 HETATM 34 N UNK 0 12.405 -1.577 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 13.895 -1.172 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.578 0.335 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.724 1.364 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.188 0.885 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.505 -0.622 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.358 -1.651 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 8 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 CONECT 8 2 9 12 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 14 36 CONECT 12 11 8 13 23 CONECT 13 12 CONECT 14 11 15 25 32 CONECT 15 14 16 29 CONECT 16 15 17 26 CONECT 17 16 18 22 23 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 17 CONECT 23 17 12 24 CONECT 24 23 25 CONECT 25 24 14 CONECT 26 16 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 15 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 14 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 40 CONECT 36 35 11 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 35 MASTER 0 0 0 0 0 0 0 0 40 0 92 0 END SMILES for NP0331561 (Communesin O)[H][C@]12NC3=C(C=CC=C3)[C@@]34CCN(C(=O)CCCCC)C3([H])N3CC[C@]14C1=C(C=CC=C1N2C)[C@@]3([H])C=C(C)C INCHI for NP0331561 (Communesin O)InChI=1S/C32H40N4O/c1-5-6-7-15-27(37)36-19-16-31-23-12-8-9-13-24(23)33-29-32(31)17-18-35(30(31)36)26(20-21(2)3)22-11-10-14-25(28(22)32)34(29)4/h8-14,20,26,29-30,33H,5-7,15-19H2,1-4H3/t26-,29-,30?,31+,32+/m1/s1 3D Structure for NP0331561 (Communesin O) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C32H40N4O | |||||||||||||||
Average Mass | 496.6990 Da | |||||||||||||||
Monoisotopic Mass | 496.32021 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]12NC3=C(C=CC=C3)[C@@]34CCN(C(=O)CCCCC)C3([H])N3CC[C@]14C1=C(C=CC=C1N2C)[C@@]3([H])C=C(C)C | |||||||||||||||
InChI Identifier | InChI=1S/C32H40N4O/c1-5-6-7-15-27(37)36-19-16-31-23-12-8-9-13-24(23)33-29-32(31)17-18-35(30(31)36)26(20-21(2)3)22-11-10-14-25(28(22)32)34(29)4/h8-14,20,26,29-30,33H,5-7,15-19H2,1-4H3/t26-,29-,30?,31+,32+/m1/s1 | |||||||||||||||
InChI Key | BDHPXOCPQBZZEL-UJIOLEELSA-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 |