Showing NP-Card for Neocyathin F (NP0332580)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-02-26 20:00:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-01 18:44:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332580 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Neocyathin F | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332580 (Neocyathin F)Mrv2104 02262420002D 52 58 0 0 1 0 999 V2000 -1.1873 0.6099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7122 1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 0.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6280 0.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 -1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -0.0275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9165 -0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -0.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4854 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 0.8835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4608 1.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 0.7109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7714 1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 0.6099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1209 1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 0.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2051 0.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 -1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 -1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 -0.0275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7495 -0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0742 -0.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3185 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 0.8835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2939 1.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 0.7109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6045 1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7261 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4645 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1524 -0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 1 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 6 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 19 17 1 0 0 0 0 19 12 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 2 0 0 0 0 27 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 6 0 0 0 43 42 1 0 0 0 0 43 44 1 6 0 0 0 45 43 1 0 0 0 0 45 38 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 27 48 1 0 0 0 0 43 49 1 0 0 0 0 49 50 2 0 0 0 0 41 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 M END 3D SDF for NP0332580 (Neocyathin F)Mrv2104 02262420002D 52 58 0 0 1 0 999 V2000 -1.1873 0.6099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7122 1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 0.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6280 0.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 -1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -0.0275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9165 -0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -0.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4854 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 0.8835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4608 1.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 0.7109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7714 1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 0.6099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1209 1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 0.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2051 0.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 -1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 -1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 -0.0275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7495 -0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0742 -0.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3185 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 0.8835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2939 1.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 0.7109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6045 1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7261 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4645 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1524 -0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 1 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 6 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 19 17 1 0 0 0 0 19 12 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 1 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 2 0 0 0 0 27 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 6 0 0 0 43 42 1 0 0 0 0 43 44 1 6 0 0 0 45 43 1 0 0 0 0 45 38 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 27 48 1 0 0 0 0 43 49 1 0 0 0 0 49 50 2 0 0 0 0 41 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > <DATABASE_ID> NP0332580 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21.[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21 > <INCHI_IDENTIFIER> InChI=1S/2C20H28O5/c2*1-10(2)14-15-12-7-13-11(9-21)8-20(24,25-13)19(12,4)6-5-18(15,3)17(23)16(14)22/h2*8,10,12-13,17,21,23-24H,5-7,9H2,1-4H3/t2*12-,13-,17-,18-,19-,20-/m11/s1 > <INCHI_KEY> JSQGFDKKJMJJLN-CTVGVMHQSA-N > <FORMULA> C40H56O10 > <MOLECULAR_WEIGHT> 696.878 > <EXACT_MASS> 696.387348003 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 37.49616097995179 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one) > <JCHEM_LOGP> 1.7203065146666663 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.901304992367999 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.221431523195353 > <JCHEM_PKA_STRONGEST_BASIC> -2.7725907113912855 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 93.8707 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one) > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332580 (Neocyathin F)HEADER PROTEIN 26-FEB-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-FEB-24 0 HETATM 1 C UNK 0 -2.216 1.139 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.196 2.327 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.700 0.727 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.906 1.685 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.767 -0.812 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.051 -1.662 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.325 -1.351 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.913 -2.835 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.422 -3.220 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.992 -3.933 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.366 -0.146 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.171 -0.051 0.000 0.00 0.00 C+0 HETATM 13 H UNK 0 1.711 -0.072 0.000 0.00 0.00 H+0 HETATM 14 C UNK 0 0.820 -1.448 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.317 -1.811 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 2.773 -0.087 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 2.364 1.649 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 2.727 3.146 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 0.858 1.327 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.440 2.753 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.008 2.611 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.529 2.517 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.555 0.673 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.534 -0.867 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.912 -1.554 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 6.196 -0.704 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 12.405 1.139 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.426 2.327 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.921 0.727 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 9.716 1.685 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 10.854 -0.812 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 9.570 -1.662 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 12.297 -1.351 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.709 -2.835 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.200 -3.220 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 11.629 -3.933 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.256 -0.146 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 14.793 -0.051 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 16.332 -0.072 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 15.442 -1.448 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.938 -1.811 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 17.395 -0.087 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 16.986 1.649 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 17.349 3.146 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 15.480 1.327 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 16.062 2.753 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.629 2.611 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 13.092 2.517 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.176 0.673 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.155 -0.867 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 19.534 -1.554 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 20.818 -0.704 0.000 0.00 0.00 O+0 CONECT 1 2 3 11 22 CONECT 2 1 CONECT 3 1 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 11 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 7 1 12 CONECT 12 11 13 14 19 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 24 CONECT 16 15 17 CONECT 17 16 18 19 23 CONECT 18 17 CONECT 19 17 12 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 1 CONECT 23 17 24 CONECT 24 23 15 25 CONECT 25 24 26 CONECT 26 25 CONECT 27 28 29 37 48 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 37 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 27 38 CONECT 38 37 39 40 45 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 50 CONECT 42 41 43 CONECT 43 42 44 45 49 CONECT 44 43 CONECT 45 43 38 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 27 CONECT 49 43 50 CONECT 50 49 41 51 CONECT 51 50 52 CONECT 52 51 MASTER 0 0 0 0 0 0 0 0 52 0 116 0 END SMILES for NP0332580 (Neocyathin F)[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21.[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21 INCHI for NP0332580 (Neocyathin F)InChI=1S/2C20H28O5/c2*1-10(2)14-15-12-7-13-11(9-21)8-20(24,25-13)19(12,4)6-5-18(15,3)17(23)16(14)22/h2*8,10,12-13,17,21,23-24H,5-7,9H2,1-4H3/t2*12-,13-,17-,18-,19-,20-/m11/s1 3D Structure for NP0332580 (Neocyathin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H56O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 696.8780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 696.38735 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21.[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/2C20H28O5/c2*1-10(2)14-15-12-7-13-11(9-21)8-20(24,25-13)19(12,4)6-5-18(15,3)17(23)16(14)22/h2*8,10,12-13,17,21,23-24H,5-7,9H2,1-4H3/t2*12-,13-,17-,18-,19-,20-/m11/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JSQGFDKKJMJJLN-CTVGVMHQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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General References | Not Available |