Systematic / IUPAC Name: (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-Dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35 12,5 120,24 124,27 129,32 012,16]tritetraconta-8,10-diene-18,31-dione
ID: Reference8277
Other Names:
Formula: C47H70O14
Class: Natural Toxins
Pectenotoxin-2 mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Used Instruments | Orbitrap Fusion with FAIMS |
No. of Spectral Trees | 1 |
No. of Spectra | 305 |
Tandem Spectra | MS1, MS2 |
Ionization Methods | NSI |
Analyzers | FT |
Last Modification | 10/25/2018 10:30:18 AM |
InChI | InChI=1S/C47H68O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27,29,31-38,40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,29+,31-,32+,33-,34+,35+,36+,37-,38-,40-,42+,43-,44+,45+,46-,47+/m0/s1 |
InChI Key | UUHLZWPSPOPYFR-LTNDQFMQSA-N |
Canonical SMILES | CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C)C)C)C)O |
CAS | |
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Other Names |
ChemSpider | 25057875 |
ChEMBL | CHEMBL1235520 |
PubChem | 6437385 |