Showing NP-Card for 6-Hydroxy-8-heptacosanone (NP0336194)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 05:09:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 05:09:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336194 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6-Hydroxy-8-heptacosanone | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336194 (6-Hydroxy-8-heptacosanone)Mrv2104 05262307412D 29 28 0 0 0 0 999 V2000 -11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9941 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2796 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 6 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 26 23 1 0 0 0 0 26 25 1 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 2 0 0 0 0 M END 3D SDF for NP0336194 (6-Hydroxy-8-heptacosanone)Mrv2104 05262307412D 29 28 0 0 0 0 999 V2000 -11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9941 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2796 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5651 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9928 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 6 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 26 23 1 0 0 0 0 26 25 1 0 0 0 0 27 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 2 0 0 0 0 M END > <DATABASE_ID> NP0336194 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC > <INCHI_IDENTIFIER> InChI=1/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26,28H,3-25H2,1-2H3 > <INCHI_KEY> YFSISXAKEZHDMI-UHFFFAOYNA-N > <FORMULA> C27H54O2 > <MOLECULAR_WEIGHT> 410.727 > <EXACT_MASS> 410.412380979 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.90886865457336 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-hydroxyheptacosan-8-one > <JCHEM_LOGP> 10.057051065333333 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.08534883413194 > <JCHEM_PKA_STRONGEST_BASIC> -2.7614646119952395 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 128.18609999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 6-hydroxyheptacosan-8-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336194 (6-Hydroxy-8-heptacosanone)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -22.124 12.773 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.552 12.773 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -20.790 12.003 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.218 12.003 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -19.456 12.773 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.885 12.773 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -18.123 12.003 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -16.789 12.773 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.455 12.003 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.122 12.773 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -12.788 12.003 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.454 12.773 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.121 12.003 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.787 12.773 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.453 12.003 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.119 12.773 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.786 12.003 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.452 12.773 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.118 12.003 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.785 12.773 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.551 12.003 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.549 12.003 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.217 12.773 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.883 12.773 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.550 12.773 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.884 12.003 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.216 12.003 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 5.884 10.463 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 3.216 10.463 0.000 0.00 0.00 O+0 CONECT 1 3 CONECT 2 4 CONECT 3 1 5 CONECT 4 2 6 CONECT 5 3 7 CONECT 6 4 21 CONECT 7 5 8 CONECT 8 7 9 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 22 CONECT 21 6 23 CONECT 22 20 24 CONECT 23 21 26 CONECT 24 22 27 CONECT 25 26 27 CONECT 26 23 25 28 CONECT 27 24 25 29 CONECT 28 26 CONECT 29 27 MASTER 0 0 0 0 0 0 0 0 29 0 56 0 END INCHI for NP0336194 (6-Hydroxy-8-heptacosanone)InChI=1/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26,28H,3-25H2,1-2H3 3D Structure for NP0336194 (6-Hydroxy-8-heptacosanone) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H54O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 410.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 410.41238 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-hydroxyheptacosan-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-hydroxyheptacosan-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26,28H,3-25H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YFSISXAKEZHDMI-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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General References | Not Available |