Showing NP-Card for (2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid (NP0236167)
| Record Information | ||||||||||||||||
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| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-06 18:59:46 UTC | |||||||||||||||
| Updated at | 2022-09-06 18:59:47 UTC | |||||||||||||||
| NP-MRD ID | NP0236167 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid | |||||||||||||||
| Description | (2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid is found in Wyethia helenioides. | |||||||||||||||
| Structure |  MOL for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)
Mrv1652309062220592D
24 23 0 0 0 0 999 V2000
8.6625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 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
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 2.1434 0.0000 O 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
8.2500 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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 2 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
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
2 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
3D MOL for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)3D SDF for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)
Mrv1652309062220592D
24 23 0 0 0 0 999 V2000
8.6625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 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
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 2.1434 0.0000 O 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
8.2500 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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 2 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
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
2 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0236167
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C(CO)=C/CC\C(=C\CC\C(C)=C\CC\C(C)=C\CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-16(7-4-8-17(2)13-14-21)9-5-11-19(20(23)24)12-6-10-18(3)15-22/h7,10-11,13,21-22H,4-6,8-9,12,14-15H2,1-3H3,(H,23,24)/b16-7+,17-13+,18-10+,19-11-
> <INCHI_KEY>
OBXCDFNUWPCTJI-ADPUSNCMSA-N
> <FORMULA>
C20H32O4
> <MOLECULAR_WEIGHT>
336.472
> <EXACT_MASS>
336.23005951
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
40.62140739269118
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z,6E,10E)-12-hydroxy-2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid
> <JCHEM_LOGP>
3.7327332883333337
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.15821117796059
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0103621547885835
> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068385663824
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
102.27919999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6E,10E)-12-hydroxy-2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)PDB for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)HEADER PROTEIN 06-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-SEP-22 0 HETATM 1 C UNK 0 16.170 6.668 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 15.400 8.002 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.860 8.002 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.090 6.668 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.550 6.668 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.780 5.335 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.240 5.335 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.470 4.001 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.930 4.001 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.160 2.667 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.930 1.334 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.620 2.667 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.850 1.334 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.310 1.334 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.540 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.310 -1.334 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.770 -1.334 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.310 -1.334 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 11.550 4.001 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.780 2.667 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 13.090 4.001 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 16.170 9.336 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 15.400 10.669 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 23 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 20 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 CONECT 19 18 CONECT 20 6 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 2 24 CONECT 24 23 MASTER 0 0 0 0 0 0 0 0 24 0 46 0 END 3D PDB for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)SMILES for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)C\C(CO)=C/CC\C(=C\CC\C(C)=C\CC\C(C)=C\CO)C(O)=O INCHI for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)InChI=1S/C20H32O4/c1-16(7-4-8-17(2)13-14-21)9-5-11-19(20(23)24)12-6-10-18(3)15-22/h7,10-11,13,21-22H,4-6,8-9,12,14-15H2,1-3H3,(H,23,24)/b16-7+,17-13+,18-10+,19-11- Structure for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid)
3D Structure for NP0236167 ((2z,6e,10e)-12-hydroxy-2-[(3e)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C20H32O4 | |||||||||||||||
| Average Mass | 336.4720 Da | |||||||||||||||
| Monoisotopic Mass | 336.23006 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C\C(CO)=C/CC\C(=C\CC\C(C)=C\CC\C(C)=C\CO)C(O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C20H32O4/c1-16(7-4-8-17(2)13-14-21)9-5-11-19(20(23)24)12-6-10-18(3)15-22/h7,10-11,13,21-22H,4-6,8-9,12,14-15H2,1-3H3,(H,23,24)/b16-7+,17-13+,18-10+,19-11- | |||||||||||||||
| InChI Key | OBXCDFNUWPCTJI-ADPUSNCMSA-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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