Showing NP-Card for 7-Methyl-citrinin H1 (NP0331353)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-12-23 00:31:50 UTC | |||||||||||||||
Updated at | 2024-04-19 09:38:22 UTC | |||||||||||||||
NP-MRD ID | NP0331353 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 7-Methyl-citrinin H1 | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331353 (7-Methyl-citrinin H1)Mrv1652312232201312D 33 36 0 0 0 0 999 V2000 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 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 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 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 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 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 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 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 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 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 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 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 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 19 26 1 0 0 0 0 24 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 29 30 1 0 0 0 0 29 31 2 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 14 33 2 0 0 0 0 M END 3D SDF for NP0331353 (7-Methyl-citrinin H1)Mrv1652312232201312D 33 36 0 0 0 0 999 V2000 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 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 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 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 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 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 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 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 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 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 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 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 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 19 26 1 0 0 0 0 24 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 29 30 1 0 0 0 0 29 31 2 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 14 33 2 0 0 0 0 M END > <DATABASE_ID> NP0331353 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C(=O)OC(C)C(C)C1=C(C)C(=O)C2=C(OC3=C4C2OC(C)C(C)C4=C(C)C(O)=C3C)C1=O > <INCHI_IDENTIFIER> InChI=1S/C25H28O7/c1-9(14(6)30-8-26)17-12(4)21(28)19-24-18-16(10(2)15(7)31-24)11(3)20(27)13(5)23(18)32-25(19)22(17)29/h8-10,14-15,24,27H,1-7H3 > <INCHI_KEY> ADRISUYDHBVYLM-UHFFFAOYSA-N > <FORMULA> C25H28O7 > <MOLECULAR_WEIGHT> 440.492 > <EXACT_MASS> 440.183503242 $$$$ PDB for NP0331353 (7-Methyl-citrinin H1)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 8.002 1.540 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 12.003 2.310 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 10.669 4.620 0.000 0.00 0.00 H+0 HETATM 10 O UNK 0 13.337 4.620 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -5.390 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 HETATM 27 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 0.000 -0.000 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 16 CONECT 3 2 4 12 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 11 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 6 CONECT 12 3 13 14 CONECT 13 12 CONECT 14 12 15 33 CONECT 15 14 16 20 CONECT 16 15 2 17 CONECT 17 16 18 CONECT 18 17 19 31 CONECT 19 18 20 26 CONECT 20 19 15 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 19 24 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 18 32 CONECT 32 31 CONECT 33 14 MASTER 0 0 0 0 0 0 0 0 33 0 72 0 END SMILES for NP0331353 (7-Methyl-citrinin H1)[H]C(=O)OC(C)C(C)C1=C(C)C(=O)C2=C(OC3=C4C2OC(C)C(C)C4=C(C)C(O)=C3C)C1=O INCHI for NP0331353 (7-Methyl-citrinin H1)InChI=1S/C25H28O7/c1-9(14(6)30-8-26)17-12(4)21(28)19-24-18-16(10(2)15(7)31-24)11(3)20(27)13(5)23(18)32-25(19)22(17)29/h8-10,14-15,24,27H,1-7H3 3D Structure for NP0331353 (7-Methyl-citrinin H1) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C25H28O7 | |||||||||||||||
Average Mass | 440.4920 Da | |||||||||||||||
Monoisotopic Mass | 440.18350 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H]C(=O)OC(C)C(C)C1=C(C)C(=O)C2=C(OC3=C4C2OC(C)C(C)C4=C(C)C(O)=C3C)C1=O | |||||||||||||||
InChI Identifier | InChI=1S/C25H28O7/c1-9(14(6)30-8-26)17-12(4)21(28)19-24-18-16(10(2)15(7)31-24)11(3)20(27)13(5)23(18)32-25(19)22(17)29/h8-10,14-15,24,27H,1-7H3 | |||||||||||||||
InChI Key | ADRISUYDHBVYLM-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
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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 |