Showing NP-Card for (±)-Trichothecrotocin I (NP0352952)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-16 08:58:20 UTC | |||||||||||||||
| Updated at | 2026-02-16 12:02:06 UTC | |||||||||||||||
| NP-MRD ID | NP0352952 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/7258 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (±)-Trichothecrotocin I | |||||||||||||||
| Description | (±)-Trichothecrotocin I was first documented in 2020 (PMID: 32870001). | |||||||||||||||
| Structure |  MOL for NP0352952 ((±)-Trichothecrotocin I)
Mrv2104 03172306112D
25 27 0 0 0 0 999 V2000
5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 -1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 -1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 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 2 0 0 0 0
4 5 1 0 0 0 0
4 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 1 0 0 0 0
12 13 1 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
15 17 1 0 0 0 0
10 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
7 24 1 0 0 0 0
18 24 1 0 0 0 0
8 25 2 0 0 0 0
3 25 1 0 0 0 0
M END
3D SDF for NP0352952 ((±)-Trichothecrotocin I)
Mrv2104 03172306112D
25 27 0 0 0 0 999 V2000
5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 -1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -1.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 -1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 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 2 0 0 0 0
4 5 1 0 0 0 0
4 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 1 0 0 0 0
12 13 1 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
15 17 1 0 0 0 0
10 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
7 24 1 0 0 0 0
18 24 1 0 0 0 0
8 25 2 0 0 0 0
3 25 1 0 0 0 0
M END
> <DATABASE_ID>
NP0352952
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=C2C(OC(C)(CCC=C(C)C)C3=CC=C(C)C=C23)=C1
> <INCHI_IDENTIFIER>
InChI=1/C22H26O3/c1-14(2)7-6-10-22(4)18-9-8-15(3)11-16(18)17-12-19(23)21(24-5)13-20(17)25-22/h7-9,11-13,23H,6,10H2,1-5H3
> <INCHI_KEY>
JRWAIXUDZFTMKR-UHFFFAOYNA-N
> <FORMULA>
C22H26O3
> <MOLECULAR_WEIGHT>
338.447
> <EXACT_MASS>
338.188194697
$$$$
PDB for NP0352952 ((±)-Trichothecrotocin I)HEADER PROTEIN 17-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-MAR-23 0 HETATM 1 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 9.034 0.770 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 7.494 3.437 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 4.414 -1.897 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 2.874 -1.897 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.141 -3.414 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.427 -2.424 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.247 -1.434 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.200 -1.961 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.380 -0.971 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.827 -1.498 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.113 0.546 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.206 3.437 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 25 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 24 CONECT 8 7 9 25 CONECT 9 8 10 CONECT 10 9 11 12 18 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 CONECT 18 10 19 24 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 7 18 CONECT 25 8 3 MASTER 0 0 0 0 0 0 0 0 25 0 54 0 END SMILES for NP0352952 ((±)-Trichothecrotocin I)COC1=C(O)C=C2C(OC(C)(CCC=C(C)C)C3=CC=C(C)C=C23)=C1 INCHI for NP0352952 ((±)-Trichothecrotocin I)InChI=1/C22H26O3/c1-14(2)7-6-10-22(4)18-9-8-15(3)11-16(18)17-12-19(23)21(24-5)13-20(17)25-22/h7-9,11-13,23H,6,10H2,1-5H3 3D Structure for NP0352952 ((±)-Trichothecrotocin I) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C22H26O3 | |||||||||||||||
| Average Mass | 338.4470 Da | |||||||||||||||
| Monoisotopic Mass | 338.18819 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=C(O)C=C2C(OC(C)(CCC=C(C)C)C3=CC=C(C)C=C23)=C1 | |||||||||||||||
| InChI Identifier | InChI=1/C22H26O3/c1-14(2)7-6-10-22(4)18-9-8-15(3)11-16(18)17-12-19(23)21(24-5)13-20(17)25-22/h7-9,11-13,23H,6,10H2,1-5H3 | |||||||||||||||
| InChI Key | JRWAIXUDZFTMKR-UHFFFAOYNA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| 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 | ||||||||||||||||
