Showing NP-Card for 5-Hydroxy-14,16-hentriacontanedione (NP0334989)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-10 23:23:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-10 23:23:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334989 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 5-Hydroxy-14,16-hentriacontanedione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)
Mrv2104 05262301552D
34 33 0 0 0 0 999 V2000
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 4.8908 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
17 16 1 0 0 0 0
18 16 1 0 0 0 0
19 15 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 6 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
29 24 1 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
30 28 1 0 0 0 0
31 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 2 0 0 0 0
34 31 2 0 0 0 0
M END
3D SDF for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)
Mrv2104 05262301552D
34 33 0 0 0 0 999 V2000
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 4.8908 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
17 16 1 0 0 0 0
18 16 1 0 0 0 0
19 15 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 6 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
29 24 1 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
30 28 1 0 0 0 0
31 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 2 0 0 0 0
34 31 2 0 0 0 0
M END
> <DATABASE_ID>
NP0334989
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC
> <INCHI_IDENTIFIER>
InChI=1/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3
> <INCHI_KEY>
BQZSEOUERJHFRS-UHFFFAOYNA-N
> <FORMULA>
C31H60O3
> <MOLECULAR_WEIGHT>
480.818
> <EXACT_MASS>
480.454245792
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
65.66918014486023
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxyhentriacontane-14,16-dione
> <JCHEM_LOGP>
11.012134903999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.48417890002729
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.87795238686347
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748196204618156
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
147.4373
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyhentriacontane-14,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)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 17.146 11.439 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 57.157 11.439 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.480 10.669 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 55.823 10.669 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 19.814 11.439 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 54.489 11.439 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 21.147 10.669 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 22.481 11.439 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 23.815 10.669 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 25.148 11.439 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 26.482 10.669 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 27.816 11.439 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 29.149 10.669 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 30.483 11.439 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 31.817 10.669 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 46.487 11.439 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 45.154 10.669 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 47.821 10.669 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 33.151 11.439 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 43.820 11.439 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 49.155 11.439 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 34.484 10.669 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 42.486 10.669 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 53.156 10.669 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 50.488 10.669 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 35.818 11.439 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 41.153 11.439 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 38.485 11.439 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 51.822 11.439 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 37.152 10.669 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 39.819 10.669 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 51.822 12.979 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 37.152 9.129 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 39.819 9.129 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 24 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 19 CONECT 16 17 18 CONECT 17 16 20 CONECT 18 16 21 CONECT 19 15 22 CONECT 20 17 23 CONECT 21 18 25 CONECT 22 19 26 CONECT 23 20 27 CONECT 24 6 29 CONECT 25 21 29 CONECT 26 22 30 CONECT 27 23 31 CONECT 28 30 31 CONECT 29 24 25 32 CONECT 30 26 28 33 CONECT 31 27 28 34 CONECT 32 29 CONECT 33 30 CONECT 34 31 MASTER 0 0 0 0 0 0 0 0 34 0 66 0 END SMILES for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC INCHI for NP0334989 (5-Hydroxy-14,16-hentriacontanedione)InChI=1/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3 3D Structure for NP0334989 (5-Hydroxy-14,16-hentriacontanedione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H60O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 480.8180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 480.45425 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-hydroxyhentriacontane-14,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-hydroxyhentriacontane-14,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BQZSEOUERJHFRS-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
