Showing NP-Card for Hericenone O (NP0333142)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-05-11 10:24:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-11 11:07:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0333142 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hericenone O | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0333142 (Hericenone O)Mrv2104 01232313002D 43 43 0 0 0 0 999 V2000 -4.7651 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 1.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 3.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 3.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 4.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 5.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 3.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 -1.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1955 -1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7356 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 -2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5458 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 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 18 19 1 0 0 0 0 19 20 2 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 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 26 2 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 38 43 2 0 0 0 0 M END 3D SDF for NP0333142 (Hericenone O)Mrv2104 01232313002D 43 43 0 0 0 0 999 V2000 -4.7651 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 1.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 2.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 3.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 3.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 4.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 5.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 3.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 -1.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1955 -1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7356 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 -2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5458 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 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 18 19 1 0 0 0 0 19 20 2 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 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 26 2 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 38 43 2 0 0 0 0 M END > <DATABASE_ID> NP0333142 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1=C(C=O)C(O)=C(CC\C(C)=C\C(=O)C=C(C)C)C(OC)=C1 > <INCHI_IDENTIFIER> InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3/b11-10-,14-13-,30-25+ > <INCHI_KEY> FNBCIIBHEFVMLH-QXZCPLQISA-N > <FORMULA> C37H54O6 > <MOLECULAR_WEIGHT> 594.833 > <EXACT_MASS> 594.392039459 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 97 > <JCHEM_AVERAGE_POLARIZABILITY> 72.52209584976488 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate > <JCHEM_LOGP> 11.122063566666668 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.525709619441475 > <JCHEM_PKA_STRONGEST_BASIC> -3.7782225707942443 > <JCHEM_POLAR_SURFACE_AREA> 89.9 > <JCHEM_REFRACTIVITY> 181.56880000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> {4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0333142 (Hericenone O)HEADER PROTEIN 23-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-JAN-23 0 HETATM 1 C UNK 0 -8.895 1.231 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.887 2.395 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.375 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.366 3.268 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.854 2.977 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.846 4.141 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.334 3.850 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.326 5.014 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.187 4.723 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.195 5.887 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.707 5.596 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.715 6.760 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.228 6.469 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.732 5.014 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.723 3.850 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.228 2.395 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.740 2.104 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.748 3.268 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.260 2.977 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.268 4.141 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.764 5.596 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 11.772 6.760 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.268 8.215 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.277 9.380 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.772 10.835 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.830 6.469 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.350 1.522 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.838 1.231 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.334 -0.224 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.358 0.358 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.854 -1.098 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.870 0.649 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.879 -0.515 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.391 -0.224 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.399 -1.389 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.895 -2.844 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.911 -1.098 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.919 -2.262 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -13.432 -1.971 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -14.440 -3.135 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -13.936 -4.590 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -15.952 -2.844 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -11.415 -3.717 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 32 CONECT 4 3 5 CONECT 5 4 6 27 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 26 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 CONECT 26 8 CONECT 27 5 28 30 CONECT 28 27 29 CONECT 29 28 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 3 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 43 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 38 MASTER 0 0 0 0 0 0 0 0 43 0 86 0 END SMILES for NP0333142 (Hericenone O)CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1=C(C=O)C(O)=C(CC\C(C)=C\C(=O)C=C(C)C)C(OC)=C1 INCHI for NP0333142 (Hericenone O)InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3/b11-10-,14-13-,30-25+ 3D Structure for NP0333142 (Hericenone O) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H54O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 594.8330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 594.39204 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | {4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1=C(C=O)C(O)=C(CC\C(C)=C\C(=O)C=C(C)C)C(OC)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3/b11-10-,14-13-,30-25+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FNBCIIBHEFVMLH-QXZCPLQISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |
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