Showing NP-Card for 9-Hydroxyspiredine (NP0067282)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-04-28 11:50:36 UTC | |||||||||||||||
| Updated at | 2022-04-28 11:50:37 UTC | |||||||||||||||
| NP-MRD ID | NP0067282 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 9-Hydroxyspiredine | |||||||||||||||
| Description | 9-Hydroxyspiredine is found in Spiraea japonica and Spiraea japonica var.glabra. | |||||||||||||||
| Structure |  MOL for NP0067282 (9-Hydroxyspiredine)
Mrv1652304282213502D
27 33 0 0 1 0 999 V2000
1.5299 -0.2999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9788 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 -0.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7936 -1.1548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9756 -1.2607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4360 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 -2.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 -1.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1800 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6450 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 -0.7543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5918 -0.5514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9841 -1.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 -1.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0795 -0.4552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6253 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2467 -1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 -2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 -1.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
5 3 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
10 8 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
1 13 1 0 0 0 0
10 14 1 0 0 0 0
15 14 1 1 0 0 0
1 15 1 0 0 0 0
15 16 1 0 0 0 0
6 16 1 0 0 0 0
16 17 1 1 0 0 0
18 17 1 6 0 0 0
18 19 1 0 0 0 0
5 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
6 22 1 1 0 0 0
19 23 1 1 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
17 26 1 0 0 0 0
7 27 1 1 0 0 0
M END
3D SDF for NP0067282 (9-Hydroxyspiredine)
Mrv1652304282213502D
27 33 0 0 1 0 999 V2000
1.5299 -0.2999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9788 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 -0.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7936 -1.1548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9756 -1.2607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4360 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 -2.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 -1.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1800 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6450 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 -0.7543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5918 -0.5514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9841 -1.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 -1.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0795 -0.4552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6253 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 -1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2467 -1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 -2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 -1.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
5 3 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
10 8 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
1 13 1 0 0 0 0
10 14 1 0 0 0 0
15 14 1 1 0 0 0
1 15 1 0 0 0 0
15 16 1 0 0 0 0
6 16 1 0 0 0 0
16 17 1 1 0 0 0
18 17 1 6 0 0 0
18 19 1 0 0 0 0
5 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
6 22 1 1 0 0 0
19 23 1 1 0 0 0
18 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
17 26 1 0 0 0 0
7 27 1 1 0 0 0
M END
> <DATABASE_ID>
NP0067282
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@]12CCC[C@@]34[C@@H]([C@H]5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@@]4(O)C6=O)N1CCO[C@@H]21
> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO4/c1-11-9-20-10-14(24)15-19(2)4-3-5-21(15)16(23-6-7-27-18(19)23)13(20)8-12(11)17(25)22(20,21)26/h12-13,15-16,18,26H,1,3-10H2,2H3/t12-,13-,15-,16-,18+,19+,20-,21+,22+/m1/s1
> <INCHI_KEY>
QZDAJKZVNUERPG-ZRDSCUIOSA-N
> <FORMULA>
C22H27NO4
> <MOLECULAR_WEIGHT>
369.461
> <EXACT_MASS>
369.194008353
$$$$
PDB for NP0067282 (9-Hydroxyspiredine)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 2.871 -0.529 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.726 0.773 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.253 0.789 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 5.967 2.154 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 6.124 -0.496 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.232 -2.119 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.711 -2.322 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.714 -3.554 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 3.204 -5.014 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.236 -3.187 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.345 -1.921 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.195 -1.939 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.263 -0.547 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.475 -1.644 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.184 -1.391 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.839 -1.002 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 5.558 -2.868 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 7.030 -2.416 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.626 -0.829 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.656 -2.008 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.267 -3.088 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.410 -3.519 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.351 0.686 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 7.915 -3.676 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 6.989 -4.907 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.533 -4.408 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 4.465 -3.665 0.000 0.00 0.00 O+0 CONECT 1 2 7 13 15 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 19 CONECT 6 5 7 16 22 CONECT 7 6 1 8 27 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 14 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 1 CONECT 14 10 15 CONECT 15 14 1 16 CONECT 16 15 6 17 CONECT 17 16 18 26 CONECT 18 17 19 24 CONECT 19 18 5 20 23 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 6 CONECT 23 19 CONECT 24 18 25 CONECT 25 24 26 CONECT 26 25 17 CONECT 27 7 MASTER 0 0 0 0 0 0 0 0 27 0 66 0 END SMILES for NP0067282 (9-Hydroxyspiredine)C[C@]12CCC[C@@]34[C@@H]([C@H]5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@@]4(O)C6=O)N1CCO[C@@H]21 INCHI for NP0067282 (9-Hydroxyspiredine)InChI=1S/C22H27NO4/c1-11-9-20-10-14(24)15-19(2)4-3-5-21(15)16(23-6-7-27-18(19)23)13(20)8-12(11)17(25)22(20,21)26/h12-13,15-16,18,26H,1,3-10H2,2H3/t12-,13-,15-,16-,18+,19+,20-,21+,22+/m1/s1 3D Structure for NP0067282 (9-Hydroxyspiredine) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C22H27NO4 | |||||||||||||||
| Average Mass | 369.4610 Da | |||||||||||||||
| Monoisotopic Mass | 369.19401 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C[C@]12CCC[C@@]34[C@@H]([C@H]5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@@]4(O)C6=O)N1CCO[C@@H]21 | |||||||||||||||
| InChI Identifier | InChI=1S/C22H27NO4/c1-11-9-20-10-14(24)15-19(2)4-3-5-21(15)16(23-6-7-27-18(19)23)13(20)8-12(11)17(25)22(20,21)26/h12-13,15-16,18,26H,1,3-10H2,2H3/t12-,13-,15-,16-,18+,19+,20-,21+,22+/m1/s1 | |||||||||||||||
| InChI Key | QZDAJKZVNUERPG-ZRDSCUIOSA-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 | Not Available | |||||||||||||||
