CHEBI:176925 - Tolytoxin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tolytoxin
ChEBI ID CHEBI:176925
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H75NO13
Net Charge 0
Average Mass 850.100
Monoisotopic Mass 849.52384
InChI InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16+,21-20+,28-22+/t29-,30+,31-,32-,33-,34-,35-,37-,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1
InChIKey FTGOWEQDZZMPNJ-GUMZKTDUSA-N
SMILES O1[C@@]2([C@@H](OC)C[C@@H](OC)[C@@H]([C@](OC(=O)C=CC(=C[C@H](O)[C@H](OC)C[C@]3(O[C@](C[C@@H]2OC)(CC=C3)[H])[H])C)([C@H]([C@@H](O)[C@H](CCC(=O)[C@@H]([C@H](OC)[C@H](C)/C=C/N(C)C=O)C)C)C)[H])C)C1
Metabolite of Species Details
Streptococcus mutans (NCBI:txid1309) Found in biofilm (BTO:0002690). of strain Streptococcus mutans UA159 [NCBI:txid210007] See: MetaboLights Study
ChEBI Ontology
Outgoing Tolytoxin (CHEBI:176925) is a diterpene lactone (CHEBI:49193)
IUPAC Name
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylormamide
Manual Xref Database
4945073 ChemSpider
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