CHEBI:70548 - simplexin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name simplexin
ChEBI ID CHEBI:70548
Stars This entity has been manually annotated by a third party.
Secondary ChEBI IDs CHEBI:9148
Supplier Information
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Formulae C30H44O8
C30H44O8
Net Charge 0
Average Mass 532.66560
Monoisotopic Mass 532.30362
InChI InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1
InChIKey JAQJQYMDHBSCKO-ARLDKPGKSA-N
SMILES [H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C
Metabolite of Species Details
Pimelea elongata (IPNI:74472-3) Found in foliage leaf (PO:0009025). Airdried and milled foliage and root were soaked in 90% MeOH and extracted with MeOH See: PubMed
Pimelea elongata (IPNI:74472-3) Found in root (BTO:0001188). Airdried and milled foliage and root were soaked in 90% MeOH and extracted with MeOH See: PubMed
Pimelea trichostachya (NCBI:txid360599) See: PubMed
Pimelea simplex (NCBI:txid746341) See: PubMed
Pimelea simplex subsp. continua (NCBI:txid746342) See: PubMed
Pimelea simplex subsp. simplex (NCBI:txid746343) See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing simplexin (CHEBI:70548) has role metabolite (CHEBI:25212)
simplexin (CHEBI:70548) is a organic molecular entity (CHEBI:50860)
Synonyms Sources
daphnopsis factor R3 ChEBI
pimelea factor P1 ChEBI
Simplexin KEGG COMPOUND
wikstrotoxin D ChEBI
Manual Xrefs Databases
C00003482 KNApSAcK
C09185 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1404-62-2 CAS Registry Number KEGG COMPOUND
1404-62-2 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
21049973 PubMed citation Europe PMC
Last Modified
28 July 2014