CHEBI:198272 - Paecilodepsipeptide A

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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 Paecilodepsipeptide A
ChEBI ID CHEBI:198272
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H47N5O9
Net Charge 0
Average Mass 741.842
Monoisotopic Mass 741.33738
InChI InChI=1S/C40H47N5O9/c1-24(2)18-19-53-31-16-12-29(13-17-31)21-33-40(52)54-34(22-27-8-6-5-7-9-27)39(51)43-25(3)36(48)41-23-35(47)44-32(20-28-10-14-30(46)15-11-28)38(50)42-26(4)37(49)45-33/h5-18,25-26,32-34,46H,19-23H2,1-4H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t25-,26+,32+,33+,34-/m0/s1
InChIKey JNXJCUUDHZAFNN-ZIWQVPDVSA-N
SMILES O=C1O[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N[C@@H](C(N[C@@H]1CC2=CC=C(OCC=C(C)C)C=C2)=O)C)=O)CC3=CC=C(O)C=C3)C)CC4=CC=CC=C4
Metabolite of Species Details
Paecilomyces (NCBI:txid33202) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Paecilodepsipeptide A (CHEBI:198272) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,6R,9R,15S,18S)-18-benzyl-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
Manual Xref Database
17344044 ChemSpider
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