Showing NP-Card for 4-Hydroxy-6-pentacosanone (NP0335071)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-10 23:45:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-10 23:45:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335071 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4-Hydroxy-6-pentacosanone | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335071 (4-Hydroxy-6-pentacosanone)Mrv2104 05262302182D 27 26 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 5.2953 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 4.5809 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 -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 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 5 1 0 0 0 0 7 6 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 4 1 0 0 0 0 22 20 1 0 0 0 0 24 21 1 0 0 0 0 24 23 1 0 0 0 0 25 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 2 0 0 0 0 M END 3D SDF for NP0335071 (4-Hydroxy-6-pentacosanone)Mrv2104 05262302182D 27 26 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 5.2953 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 4.5809 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 -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 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 5 1 0 0 0 0 7 6 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 4 1 0 0 0 0 22 20 1 0 0 0 0 24 21 1 0 0 0 0 24 23 1 0 0 0 0 25 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 2 0 0 0 0 M END > <DATABASE_ID> NP0335071 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC > <INCHI_IDENTIFIER> InChI=1/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h24,26H,3-23H2,1-2H3 > <INCHI_KEY> SXAOJJRLCHVAGW-UHFFFAOYNA-N > <FORMULA> C25H50O2 > <MOLECULAR_WEIGHT> 382.673 > <EXACT_MASS> 382.38108085 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 52.7774730324344 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-hydroxypentacosan-6-one > <JCHEM_LOGP> 9.167913735333332 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.085841434753705 > <JCHEM_PKA_STRONGEST_BASIC> -2.761249158715727 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 118.98409999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 4-hydroxypentacosan-6-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335071 (4-Hydroxy-6-pentacosanone)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 9.885 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 8.551 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 -18.123 12.003 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.789 12.773 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.455 12.003 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.122 12.773 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.788 12.003 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -11.454 12.773 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.121 12.003 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.787 12.773 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.453 12.003 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.119 12.773 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.786 12.003 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.452 12.773 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.118 12.003 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.785 12.773 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.549 12.003 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.217 12.773 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.883 12.773 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.550 12.773 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.884 12.003 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.216 12.003 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 5.884 10.463 0.000 0.00 0.00 O+0 HETATM 27 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 21 CONECT 5 3 6 CONECT 6 5 7 CONECT 7 6 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 4 24 CONECT 22 20 25 CONECT 23 24 25 CONECT 24 21 23 26 CONECT 25 22 23 27 CONECT 26 24 CONECT 27 25 MASTER 0 0 0 0 0 0 0 0 27 0 52 0 END INCHI for NP0335071 (4-Hydroxy-6-pentacosanone)InChI=1/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h24,26H,3-23H2,1-2H3 3D Structure for NP0335071 (4-Hydroxy-6-pentacosanone) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H50O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 382.6730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 382.38108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-hydroxypentacosan-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4-hydroxypentacosan-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h24,26H,3-23H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SXAOJJRLCHVAGW-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 |