Showing NP-Card for erythro-7,9-Octacosanediol (NP0335354)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 01:12:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 01:12:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335354 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | erythro-7,9-Octacosanediol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335354 (erythro-7,9-Octacosanediol)Mrv2104 05262303452D 30 29 0 0 0 0 999 V2000 -11.7414 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8836 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4546 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7401 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -5.1927 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 6 1 0 0 0 0 9 7 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 20 1 0 0 0 0 22 8 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 27 24 1 0 0 0 0 27 26 1 0 0 0 0 28 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 M END 3D SDF for NP0335354 (erythro-7,9-Octacosanediol)Mrv2104 05262303452D 30 29 0 0 0 0 999 V2000 -11.7414 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8836 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4546 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7401 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -5.1927 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 6 1 0 0 0 0 9 7 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 20 1 0 0 0 0 22 8 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 27 24 1 0 0 0 0 27 26 1 0 0 0 0 28 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 M END > <DATABASE_ID> NP0335354 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC > <INCHI_IDENTIFIER> InChI=1/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3 > <INCHI_KEY> UQSRQSQPEYAPQO-UHFFFAOYNA-N > <FORMULA> C28H58O2 > <MOLECULAR_WEIGHT> 426.77 > <EXACT_MASS> 426.443681108 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 60.24570655112615 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> octacosane-7,9-diol > <JCHEM_LOGP> 10.065417462666668 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.580027372582878 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.877221345069332 > <JCHEM_PKA_STRONGEST_BASIC> -2.720832863263345 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 133.9256 > <JCHEM_ROTATABLE_BOND_COUNT> 25 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> octacosane-7,9-diol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335354 (erythro-7,9-Octacosanediol)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 -21.917 -12.003 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.092 -11.233 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -20.584 -11.233 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.758 -12.003 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -19.250 -12.003 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.425 -11.233 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -17.916 -11.233 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.091 -12.003 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -16.583 -12.003 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.249 -11.233 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.915 -12.003 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.582 -11.233 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.248 -12.003 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.914 -11.233 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.581 -12.003 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.247 -11.233 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.913 -12.003 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.579 -11.233 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.246 -12.003 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.912 -11.233 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.578 -12.003 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.757 -11.233 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.755 -11.233 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.424 -12.003 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.089 -12.003 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.756 -12.003 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.090 -11.233 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.423 -11.233 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.090 -9.693 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 3.423 -9.693 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 8 CONECT 7 5 9 CONECT 8 6 22 CONECT 9 7 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 23 CONECT 22 8 24 CONECT 23 21 25 CONECT 24 22 27 CONECT 25 23 28 CONECT 26 27 28 CONECT 27 24 26 29 CONECT 28 25 26 30 CONECT 29 27 CONECT 30 28 MASTER 0 0 0 0 0 0 0 0 30 0 58 0 END INCHI for NP0335354 (erythro-7,9-Octacosanediol)InChI=1/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3 3D Structure for NP0335354 (erythro-7,9-Octacosanediol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H58O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 426.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 426.44368 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | octacosane-7,9-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | octacosane-7,9-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UQSRQSQPEYAPQO-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |