80680-43-9
AlkaPlorer ID: AK059590
Synonym: None
IUPAC Name: [(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate
Structure
SMILES: C[C@@]1(O)C2=NC3=C(O)N=C(O)N=C3NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]12C(O)=NC1=CC(Br)=CC=C12
InChI: InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1
InChIKey: BQGIDCZWFREXJV-FERWQKPKSA-N
Reference
Elucidation of Toxins and Their Origin in the Japanese Ivory Shell, Babylonia japonica
PubChem CID: 46173822
CAS: 80680-43-9
LOTUS: LTS0146868
NPASS: NPC130168
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Babylonia japonica | Babylonia | Buccinidae | Neogastropoda | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 784.5260000000002
TPSA？: 329.82
MolLogP？: -3.121899999999997
Number of H-Donors: 12
Number of H-Acceptors: 19
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|