Showing NP-Card for 5-Farnesyl-isochromene (NP0331346)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-12-23 00:19:30 UTC | |||||||||||||||
Updated at | 2024-04-19 09:38:17 UTC | |||||||||||||||
NP-MRD ID | NP0331346 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 5-Farnesyl-isochromene | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331346 (5-Farnesyl-isochromene)Mrv1652312232201192D 31 32 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 C 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 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 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 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 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 O 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 1.4289 -2.4750 0.0000 O 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 0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 2.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 2.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 3.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8673 4.7694 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 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 M END 3D SDF for NP0331346 (5-Farnesyl-isochromene)Mrv1652312232201192D 31 32 0 0 0 0 999 V2000 -1.4289 -1.6500 0.0000 C 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 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 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 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 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 O 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 1.4289 -2.4750 0.0000 O 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 0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 2.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9014 2.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 3.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 3.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8673 4.7694 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 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > <DATABASE_ID> NP0331346 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1(C)C(=O)C(C)=C(O)C2=C1C=C(C)OC2=O > <INCHI_IDENTIFIER> InChI=1S/C27H36O4/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27(7)22-16-20(5)31-26(30)23(22)24(28)21(6)25(27)29/h10,12,14,16,28H,8-9,11,13,15H2,1-7H3/b18-12+,19-14+ > <INCHI_KEY> KERGFRKINQXUJW-IJNKXORISA-N > <FORMULA> C27H36O4 > <MOLECULAR_WEIGHT> 424.581 > <EXACT_MASS> 424.261359639 $$$$ PDB for NP0331346 (5-Farnesyl-isochromene)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 C UNK 0 -2.667 -3.080 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 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.990 1.180 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.990 1.180 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.506 0.912 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.496 2.092 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.970 3.539 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.013 1.825 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.003 3.004 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.519 2.737 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.509 3.917 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.983 5.364 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.026 3.649 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -11.016 4.829 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.489 6.276 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -11.479 7.456 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.996 7.188 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.952 8.903 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 30 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 11 CONECT 6 5 7 13 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 5 12 CONECT 12 11 CONECT 13 6 14 15 30 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 13 2 31 CONECT 31 30 MASTER 0 0 0 0 0 0 0 0 31 0 64 0 END SMILES for NP0331346 (5-Farnesyl-isochromene)CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1(C)C(=O)C(C)=C(O)C2=C1C=C(C)OC2=O INCHI for NP0331346 (5-Farnesyl-isochromene)InChI=1S/C27H36O4/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27(7)22-16-20(5)31-26(30)23(22)24(28)21(6)25(27)29/h10,12,14,16,28H,8-9,11,13,15H2,1-7H3/b18-12+,19-14+ 3D Structure for NP0331346 (5-Farnesyl-isochromene) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C27H36O4 | |||||||||||||||
Average Mass | 424.5810 Da | |||||||||||||||
Monoisotopic Mass | 424.26136 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1(C)C(=O)C(C)=C(O)C2=C1C=C(C)OC2=O | |||||||||||||||
InChI Identifier | InChI=1S/C27H36O4/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27(7)22-16-20(5)31-26(30)23(22)24(28)21(6)25(27)29/h10,12,14,16,28H,8-9,11,13,15H2,1-7H3/b18-12+,19-14+ | |||||||||||||||
InChI Key | KERGFRKINQXUJW-IJNKXORISA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
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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 |