Showing NP-Card for 10-Octacosene-1,12-diol (NP0337290)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 10:11:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 10:11:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0337290 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 10-Octacosene-1,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0337290 (10-Octacosene-1,12-diol)Mrv2104 05262312432D 30 29 0 0 0 0 999 V2000 7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2374 7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8085 6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2374 8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8085 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9519 9.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0940 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9519 9.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3796 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6664 10.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6664 11.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6651 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 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 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 26 23 2 0 0 0 0 27 24 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 NP0337290 (10-Octacosene-1,12-diol)Mrv2104 05262312432D 30 29 0 0 0 0 999 V2000 7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 7.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2374 7.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8085 6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2374 8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8085 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9519 9.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0940 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9519 9.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3796 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6664 10.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6664 11.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6651 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 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 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 21 1 0 0 0 0 25 22 1 0 0 0 0 26 23 2 0 0 0 0 27 24 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> NP0337290 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO > <INCHI_IDENTIFIER> InChI=1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+ > <INCHI_KEY> APNXBSZKFIAFGU-WNAAXNPUNA-N > <FORMULA> C28H56O2 > <MOLECULAR_WEIGHT> 424.754 > <EXACT_MASS> 424.428031043 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 59.99750843532297 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10E)-octacos-10-ene-1,12-diol > <JCHEM_LOGP> 9.882237182333334 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.699239297800467 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.84394282199214 > <JCHEM_PKA_STRONGEST_BASIC> -1.4650806715548748 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 135.191 > <JCHEM_ROTATABLE_BOND_COUNT> 25 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (10E)-octacos-10-ene-1,12-diol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0337290 (10-Octacosene-1,12-diol)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 13.503 9.336 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.836 10.106 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.170 9.336 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.504 10.106 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 18.837 9.336 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 20.171 10.106 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 21.505 9.336 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 22.838 10.106 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 24.172 9.336 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 25.506 10.106 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 26.839 9.336 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 40.176 13.956 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 28.173 10.106 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 40.176 12.416 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 41.510 14.726 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 29.507 9.336 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 38.843 11.646 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 41.510 16.266 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 30.841 10.106 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 38.843 10.106 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 42.844 17.036 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 32.174 9.336 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 37.509 9.336 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 42.844 18.576 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 33.508 10.106 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 36.175 10.106 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 44.177 19.346 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 34.842 9.336 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 44.177 20.886 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 34.842 7.796 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 13 CONECT 12 14 15 CONECT 13 11 16 CONECT 14 12 17 CONECT 15 12 18 CONECT 16 13 19 CONECT 17 14 20 CONECT 18 15 21 CONECT 19 16 22 CONECT 20 17 23 CONECT 21 18 24 CONECT 22 19 25 CONECT 23 20 26 CONECT 24 21 27 CONECT 25 22 28 CONECT 26 23 28 CONECT 27 24 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 NP0337290 (10-Octacosene-1,12-diol)InChI=1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+ 3D Structure for NP0337290 (10-Octacosene-1,12-diol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H56O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 424.7540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 424.42803 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10E)-octacos-10-ene-1,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (10E)-octacos-10-ene-1,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | APNXBSZKFIAFGU-WNAAXNPUNA-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 |