Showing NP-Card for Isoserrin J (NP0352693)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-14 23:52:35 UTC | |||||||||||||||
| Updated at | 2026-02-15 00:19:06 UTC | |||||||||||||||
| NP-MRD ID | NP0352693 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/6980 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Isoserrin J | |||||||||||||||
| Description | Isoserrin J was first documented in 2020 (PMID: 32993289). | |||||||||||||||
| Structure |  MOL for NP0352693 (Isoserrin J)
Mrv2104 03152321052D
30 33 0 0 1 0 999 V2000
-0.8436 -1.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -0.7599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1395 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.4763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3901 0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 1.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -0.1001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6726 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 0.2922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6145 0.8311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3936 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -0.5183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5198 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 -1.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 1.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 -0.0255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8993 -0.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 5 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
4 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
20 17 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
14 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
13 27 1 0 0 0 0
27 4 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
2 30 1 0 0 0 0
M END
3D SDF for NP0352693 (Isoserrin J)
Mrv2104 03152321052D
30 33 0 0 1 0 999 V2000
-0.8436 -1.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -0.7599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1395 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 0.4763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3901 0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 1.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -0.1001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6726 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 1.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 0.2922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6145 0.8311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3936 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -0.5183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5198 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 -1.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 1.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 -0.0255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8993 -0.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
4 3 1 6 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 5 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
4 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
20 17 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
14 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
13 27 1 0 0 0 0
27 4 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
2 30 1 0 0 0 0
M END
> <DATABASE_ID>
NP0352693
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@]3(C(=O)[C@@H]1C)C(=O)OC[C@]1([C@H](CCC(C)(C)[C@H]1CO)OC(C)=O)[C@]3([H])CC2
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h12,14-17,23H,5-11H2,1-4H3/t12-,14-,15-,16-,17+,21+,22+/m1/s1
> <INCHI_KEY>
MGAIQQFBYTZOLO-WURIARMESA-N
> <FORMULA>
C22H32O6
> <MOLECULAR_WEIGHT>
392.492
> <EXACT_MASS>
392.21988875
$$$$
PDB for NP0352693 (Isoserrin J)HEADER PROTEIN 15-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAR-23 0 HETATM 1 H UNK 0 -1.575 -2.560 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -0.541 -1.419 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.260 -0.291 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.921 0.889 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.728 1.201 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.349 2.610 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.587 -0.187 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.122 -0.302 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.256 2.445 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 0.077 3.435 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 2.698 3.033 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 3.917 2.078 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.715 0.545 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.880 1.551 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.335 1.045 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.623 -0.468 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.457 -1.474 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.706 -2.818 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.650 -2.448 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.003 -0.967 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.837 -1.974 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 3.125 -3.486 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 4.592 3.064 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 5.758 4.070 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.470 5.583 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 7.212 3.564 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 2.275 -0.048 0.000 0.00 0.00 C+0 HETATM 28 H UNK 0 3.545 -0.918 0.000 0.00 0.00 H+0 HETATM 29 C UNK 0 2.241 -1.670 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.791 -2.339 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 30 CONECT 3 2 4 CONECT 4 3 5 9 27 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 2 8 CONECT 8 7 CONECT 9 4 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 20 27 CONECT 14 13 15 23 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 20 CONECT 18 17 CONECT 19 17 CONECT 20 17 13 21 CONECT 21 20 22 CONECT 22 21 CONECT 23 14 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 13 4 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 2 MASTER 0 0 0 0 0 0 0 0 30 0 66 0 END SMILES for NP0352693 (Isoserrin J)[H][C@@]12C[C@]3(C(=O)[C@@H]1C)C(=O)OC[C@]1([C@H](CCC(C)(C)[C@H]1CO)OC(C)=O)[C@]3([H])CC2 INCHI for NP0352693 (Isoserrin J)InChI=1S/C22H32O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h12,14-17,23H,5-11H2,1-4H3/t12-,14-,15-,16-,17+,21+,22+/m1/s1 3D Structure for NP0352693 (Isoserrin J) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C22H32O6 | |||||||||||||||
| Average Mass | 392.4920 Da | |||||||||||||||
| Monoisotopic Mass | 392.21989 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@@]12C[C@]3(C(=O)[C@@H]1C)C(=O)OC[C@]1([C@H](CCC(C)(C)[C@H]1CO)OC(C)=O)[C@]3([H])CC2 | |||||||||||||||
| InChI Identifier | InChI=1S/C22H32O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h12,14-17,23H,5-11H2,1-4H3/t12-,14-,15-,16-,17+,21+,22+/m1/s1 | |||||||||||||||
| InChI Key | MGAIQQFBYTZOLO-WURIARMESA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| 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 | ||||||||||||||||
