Showing NP-Card for boscartol R (NP0351573)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-09-22 04:58:25 UTC | |||||||||||||||
| Updated at | 2025-12-20 03:35:52 UTC | |||||||||||||||
| NP-MRD ID | NP0351573 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4620 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | boscartol R | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0351573 (boscartol R)
Mrv2104 03282322102D
27 29 0 0 1 0 999 V2000
2.0737 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 0.2556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0488 0.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 -0.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4596 -0.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6095 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 -1.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6639 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 -2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0026 -1.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7660 -3.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1388 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 -1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -0.2469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2736 0.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 -0.8846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0058 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -1.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3957 0.4480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8341 1.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
7 5 1 0 0 0 0
7 8 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 1 0 0 0
10 11 2 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 1 0 0 0 0
14 16 2 0 0 0 0
13 17 1 0 0 0 0
7 18 1 1 0 0 0
7 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 6 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 0 0 0 0
19 26 1 0 0 0 0
26 2 1 0 0 0 0
26 27 1 1 0 0 0
M END
3D SDF for NP0351573 (boscartol R)
Mrv2104 03282322102D
27 29 0 0 1 0 999 V2000
2.0737 1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 0.2556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0488 0.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 -0.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4596 -0.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6095 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 -0.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 -1.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6639 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 -2.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0026 -1.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7660 -3.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1388 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 -1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -0.2469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2736 0.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 -0.8846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0058 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -1.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3957 0.4480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8341 1.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 1 0 0 0
7 5 1 0 0 0 0
7 8 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 1 0 0 0
10 11 2 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 1 0 0 0 0
14 16 2 0 0 0 0
13 17 1 0 0 0 0
7 18 1 1 0 0 0
7 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
21 23 1 6 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 0 0 0 0
19 26 1 0 0 0 0
26 2 1 0 0 0 0
26 27 1 1 0 0 0
M END
> <DATABASE_ID>
NP0351573
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12CCC(=C)[C@@]3([H])CC[C@@](C)(O)[C@]3([H])[C@@]1([H])[C@]2(C)\C=C\C=C(/C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12-7-8-15-17(16-14(12)9-11-20(16,4)23)19(15,3)10-5-6-13(2)18(21)22/h5-6,10,14-17,23H,1,7-9,11H2,2-4H3,(H,21,22)/b10-5+,13-6+/t14-,15+,16+,17+,19-,20-/m1/s1
> <INCHI_KEY>
ZLOOJADXFXKHJJ-UBRNNQLPSA-N
> <FORMULA>
C20H28O3
> <MOLECULAR_WEIGHT>
316.441
> <EXACT_MASS>
316.203844762
$$$$
PDB for NP0351573 (boscartol R)HEADER PROTEIN 28-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-MAR-23 0 HETATM 1 C UNK 0 3.871 3.374 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.969 2.294 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.418 2.815 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.729 2.006 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.914 0.477 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 9.424 0.776 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 6.834 -0.621 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.325 -1.007 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.604 -2.521 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.843 -1.262 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.382 -2.705 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.901 -2.960 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.439 -4.402 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.958 -4.657 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 14.938 -3.470 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 14.497 -6.100 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 11.459 -5.590 0.000 0.00 0.00 C+0 HETATM 18 H UNK 0 6.560 -2.136 0.000 0.00 0.00 H+0 HETATM 19 C UNK 0 5.302 -0.461 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 6.111 0.850 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 4.325 -1.651 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.611 -2.499 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 3.617 -3.019 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 2.891 -1.090 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.982 0.448 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.472 0.836 0.000 0.00 0.00 C+0 HETATM 27 H UNK 0 3.424 1.964 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 26 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 8 18 19 CONECT 8 7 5 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 13 CONECT 18 7 CONECT 19 7 20 21 26 CONECT 20 19 CONECT 21 19 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 CONECT 25 24 26 CONECT 26 25 19 2 27 CONECT 27 26 MASTER 0 0 0 0 0 0 0 0 27 0 58 0 END SMILES for NP0351573 (boscartol R)[H][C@]12CCC(=C)[C@@]3([H])CC[C@@](C)(O)[C@]3([H])[C@@]1([H])[C@]2(C)\C=C\C=C(/C)C(O)=O INCHI for NP0351573 (boscartol R)InChI=1S/C20H28O3/c1-12-7-8-15-17(16-14(12)9-11-20(16,4)23)19(15,3)10-5-6-13(2)18(21)22/h5-6,10,14-17,23H,1,7-9,11H2,2-4H3,(H,21,22)/b10-5+,13-6+/t14-,15+,16+,17+,19-,20-/m1/s1 3D Structure for NP0351573 (boscartol R) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C20H28O3 | |||||||||||||||
| Average Mass | 316.4410 Da | |||||||||||||||
| Monoisotopic Mass | 316.20384 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]12CCC(=C)[C@@]3([H])CC[C@@](C)(O)[C@]3([H])[C@@]1([H])[C@]2(C)\C=C\C=C(/C)C(O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C20H28O3/c1-12-7-8-15-17(16-14(12)9-11-20(16,4)23)19(15,3)10-5-6-13(2)18(21)22/h5-6,10,14-17,23H,1,7-9,11H2,2-4H3,(H,21,22)/b10-5+,13-6+/t14-,15+,16+,17+,19-,20-/m1/s1 | |||||||||||||||
| InChI Key | ZLOOJADXFXKHJJ-UBRNNQLPSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
| |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
