Showing NP-Card for Tinotufolin B (NP0331426)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-12-25 08:09:09 UTC | |||||||||||||||
Updated at | 2024-04-19 09:40:41 UTC | |||||||||||||||
NP-MRD ID | NP0331426 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Tinotufolin B | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331426 (Tinotufolin B)Mrv1652312252209092D 26 27 0 0 1 0 999 V2000 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 2.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 1.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 12 22 1 6 0 0 0 12 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 M END 3D SDF for NP0331426 (Tinotufolin B)Mrv1652312252209092D 26 27 0 0 1 0 999 V2000 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 2.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 1.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 2 0 0 0 0 12 22 1 6 0 0 0 12 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 M END > <DATABASE_ID> NP0331426 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12CCC=C(C(O)=O)[C@]1(C)CC[C@@H](C)[C@]2(C)CC\C(C)=C/C(=O)OC > <INCHI_IDENTIFIER> InChI=1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13-/t15-,17-,20+,21+/m1/s1 > <INCHI_KEY> CCDSRPQULZAXRF-FROFXNCSSA-N > <FORMULA> C21H32O4 > <MOLECULAR_WEIGHT> 348.483 > <EXACT_MASS> 348.23005951 $$$$ PDB for NP0331426 (Tinotufolin B)HEADER PROTEIN 25-DEC-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-DEC-22 0 HETATM 1 C UNK 0 1.334 -3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 11 H UNK 0 2.667 -1.540 0.000 0.00 0.00 H+0 HETATM 12 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.677 1.180 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.161 0.912 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.829 2.092 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.346 1.825 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.302 3.539 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.214 3.807 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.741 5.254 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 3.258 5.521 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 2.204 2.627 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 3.657 1.180 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 10 26 CONECT 3 2 4 7 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 CONECT 7 3 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 2 11 12 CONECT 11 10 CONECT 12 10 13 22 23 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 21 CONECT 19 18 20 CONECT 20 19 CONECT 21 18 CONECT 22 12 CONECT 23 12 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 2 MASTER 0 0 0 0 0 0 0 0 26 0 54 0 END SMILES for NP0331426 (Tinotufolin B)[H][C@]12CCC=C(C(O)=O)[C@]1(C)CC[C@@H](C)[C@]2(C)CC\C(C)=C/C(=O)OC INCHI for NP0331426 (Tinotufolin B)InChI=1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13-/t15-,17-,20+,21+/m1/s1 3D Structure for NP0331426 (Tinotufolin B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C21H32O4 | |||||||||||||||
Average Mass | 348.4830 Da | |||||||||||||||
Monoisotopic Mass | 348.23006 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]12CCC=C(C(O)=O)[C@]1(C)CC[C@@H](C)[C@]2(C)CC\C(C)=C/C(=O)OC | |||||||||||||||
InChI Identifier | InChI=1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13-/t15-,17-,20+,21+/m1/s1 | |||||||||||||||
InChI Key | CCDSRPQULZAXRF-FROFXNCSSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
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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 |