Showing NP-Card for Viridicatumtoxin C (NP0331321)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-12-22 17:11:15 UTC | |||||||||||||||
Updated at | 2024-04-19 09:37:25 UTC | |||||||||||||||
NP-MRD ID | NP0331321 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Viridicatumtoxin C | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331321 (Viridicatumtoxin C)Mrv1652312222218112D 42 47 0 0 1 0 999 V2000 3.8171 3.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 2.0223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6492 2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 0.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 2.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 2.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 2.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 1.3058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0064 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 0.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 1.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 1.7260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0491 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 2.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 4.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 3.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 3.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 4.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 4.9130 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 2 0 0 0 0 3 13 1 1 0 0 0 3 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 22 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 M END 3D SDF for NP0331321 (Viridicatumtoxin C)Mrv1652312222218112D 42 47 0 0 1 0 999 V2000 3.8171 3.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 2.0223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6492 2.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 0.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 2.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 2.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 2.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 1.3058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0064 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 0.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 1.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 1.7260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0491 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 2.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 3.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 4.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 3.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 3.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 3.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 4.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 4.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 4.9130 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 12 2 0 0 0 0 3 13 1 1 0 0 0 3 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 21 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 22 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > <DATABASE_ID> NP0331321 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C2C3=C(C(O)=C1O)C(O)=C1C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)C(=O)C1=C3C[C@]21C(C)=CCCC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C30H29NO11/c1-10-6-5-7-27(2,3)28(10)8-11-13-16(20(34)21(35)22(42-4)18(13)28)19(33)17-14(11)23(36)29(40)9-12(32)15(26(31)39)24(37)30(29,41)25(17)38/h6,32-35,40-41H,5,7-9H2,1-4H3,(H2,31,39)/t28-,29-,30+/m0/s1 > <INCHI_KEY> OQSGRTSHHZNMGY-OIFRRMEBSA-N > <FORMULA> C30H29NO11 > <MOLECULAR_WEIGHT> 579.558 > <EXACT_MASS> 579.174060758 $$$$ PDB for NP0331321 (Viridicatumtoxin C)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 7.125 6.442 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.362 5.105 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.139 3.775 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.679 3.783 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.455 2.453 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.995 2.461 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 11.772 1.131 0.000 0.00 0.00 N+0 HETATM 8 O UNK 0 11.759 3.798 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 8.692 1.115 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 9.468 -0.214 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 7.152 1.108 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 9.442 5.120 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 7.902 5.113 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 6.375 2.438 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 5.612 1.100 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 4.835 2.430 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.072 1.092 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 4.822 5.097 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.059 3.760 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.519 3.752 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.494 2.602 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.084 3.222 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.092 1.682 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.607 1.957 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.626 0.237 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.238 0.905 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.576 1.669 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.583 3.209 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.254 3.985 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.504 4.884 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.045 6.427 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 4.809 7.765 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 2.505 6.419 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.742 5.082 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.237 4.754 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.799 5.893 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.304 5.566 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.340 6.705 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.330 7.360 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.366 8.500 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 1.174 7.688 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 1.590 9.171 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 18 CONECT 3 2 4 13 14 CONECT 4 3 5 12 CONECT 5 4 6 9 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 11 CONECT 10 9 CONECT 11 9 14 CONECT 12 4 CONECT 13 3 CONECT 14 3 11 15 16 CONECT 15 14 CONECT 16 14 17 19 CONECT 17 16 CONECT 18 2 19 31 CONECT 19 18 16 20 CONECT 20 19 21 34 CONECT 21 20 22 CONECT 22 21 23 29 35 CONECT 23 22 24 25 26 CONECT 24 23 CONECT 25 23 CONECT 26 23 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 22 30 CONECT 30 29 CONECT 31 18 32 33 CONECT 32 31 CONECT 33 31 34 41 CONECT 34 33 20 35 CONECT 35 34 22 36 CONECT 36 35 37 39 CONECT 37 36 38 CONECT 38 37 CONECT 39 36 40 41 CONECT 40 39 CONECT 41 39 33 42 CONECT 42 41 MASTER 0 0 0 0 0 0 0 0 42 0 94 0 END SMILES for NP0331321 (Viridicatumtoxin C)COC1=C2C3=C(C(O)=C1O)C(O)=C1C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)C(=O)C1=C3C[C@]21C(C)=CCCC1(C)C INCHI for NP0331321 (Viridicatumtoxin C)InChI=1S/C30H29NO11/c1-10-6-5-7-27(2,3)28(10)8-11-13-16(20(34)21(35)22(42-4)18(13)28)19(33)17-14(11)23(36)29(40)9-12(32)15(26(31)39)24(37)30(29,41)25(17)38/h6,32-35,40-41H,5,7-9H2,1-4H3,(H2,31,39)/t28-,29-,30+/m0/s1 3D Structure for NP0331321 (Viridicatumtoxin C) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C30H29NO11 | |||||||||||||||
Average Mass | 579.5580 Da | |||||||||||||||
Monoisotopic Mass | 579.17406 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC1=C2C3=C(C(O)=C1O)C(O)=C1C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)C(=O)C1=C3C[C@]21C(C)=CCCC1(C)C | |||||||||||||||
InChI Identifier | InChI=1S/C30H29NO11/c1-10-6-5-7-27(2,3)28(10)8-11-13-16(20(34)21(35)22(42-4)18(13)28)19(33)17-14(11)23(36)29(40)9-12(32)15(26(31)39)24(37)30(29,41)25(17)38/h6,32-35,40-41H,5,7-9H2,1-4H3,(H2,31,39)/t28-,29-,30+/m0/s1 | |||||||||||||||
InChI Key | OQSGRTSHHZNMGY-OIFRRMEBSA-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 |