CHEBI:211644 - Pitipeptolide 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 Pitipeptolide A
ChEBI ID CHEBI:211644
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H65N5O9
Net Charge 0
Average Mass 808.030
Monoisotopic Mass 807.47823
InChI InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
InChIKey MGUMDFGKOQUYTD-XXMTWPQQSA-N
SMILES O=C1N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(NCC(O[C@H](C1(C)C)CCCC#C)=O)=O)[C@H](CC)C)=O)[C@H](CC)C)CC3=CC=CC=C3)C)C(C)C
Metabolite of Species Details
Lyngbya majuscula (NCBI:txid158786) 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 Pitipeptolide A (CHEBI:211644) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Manual Xref Database
9978149 ChemSpider
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