Showing NP-Card for (2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid (NP0177412)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-03 15:14:55 UTC | |||||||||||||||
| Updated at | 2022-09-03 15:14:55 UTC | |||||||||||||||
| NP-MRD ID | NP0177412 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid | |||||||||||||||
| Description | (2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid is found in Cynara cardunculus. | |||||||||||||||
| Structure |  MOL for NP0177412 ((2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid)
Mrv1652309032217142D
22 21 0 0 0 0 999 V2000
3.5211 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6671 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6671 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
M END
3D SDF for NP0177412 ((2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid)
Mrv1652309032217142D
22 21 0 0 0 0 999 V2000
3.5211 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6671 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6671 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
M END
> <DATABASE_ID>
NP0177412
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCC\C=C\C=C\C(\O)=C(/O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h12-15,19-20H,2-11H2,1H3,(H,21,22)/b13-12+,15-14+,17-16+
> <INCHI_KEY>
UHFDVJRNQGHKJH-MBIXAETLSA-N
> <FORMULA>
C18H30O4
> <MOLECULAR_WEIGHT>
310.434
> <EXACT_MASS>
310.214409446
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
37.87236527764692
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E,6E)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid
> <JCHEM_LOGP>
5.230195703666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.803467253288842
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6998870969056803
> <JCHEM_PKA_STRONGEST_BASIC>
-6.12841319707469
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
93.47179999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0177412 ((2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid)HEADER PROTEIN 03-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-SEP-22 0 HETATM 1 C UNK 0 6.573 5.335 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.906 6.105 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.240 5.335 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.574 6.105 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.907 5.335 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 13.241 6.105 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.575 5.335 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.908 6.105 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.242 5.335 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.576 6.105 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 19.909 5.335 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 21.243 6.105 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 22.577 5.335 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 23.910 6.105 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 25.244 5.335 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.578 6.105 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 26.578 7.645 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 27.912 5.335 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 27.912 3.795 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 29.245 6.105 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 29.245 7.645 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 30.579 5.335 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 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 MASTER 0 0 0 0 0 0 0 0 22 0 42 0 END SMILES for NP0177412 ((2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid)CCCCCCCCCCC\C=C\C=C\C(\O)=C(/O)C(O)=O INCHI for NP0177412 ((2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid)InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h12-15,19-20H,2-11H2,1H3,(H,21,22)/b13-12+,15-14+,17-16+ 3D Structure for NP0177412 ((2e,4e,6e)-2,3-dihydroxyoctadeca-2,4,6-trienoic acid) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C18H30O4 | |||||||||||||||
| Average Mass | 310.4340 Da | |||||||||||||||
| Monoisotopic Mass | 310.21441 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCCCCCCCCCC\C=C\C=C\C(\O)=C(/O)C(O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h12-15,19-20H,2-11H2,1H3,(H,21,22)/b13-12+,15-14+,17-16+ | |||||||||||||||
| InChI Key | UHFDVJRNQGHKJH-MBIXAETLSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
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| 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 |
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