CHEBI:202761 - Pitipeptolide D

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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 D
ChEBI ID CHEBI:202761
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H63N5O9
Net Charge 0
Average Mass 794.003
Monoisotopic Mass 793.46258
InChI InChI=1S/C43H63N5O9/c1-10-13-15-22-32-43(8,9)42(55)47-34(26(4)5)39(52)45-30(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-3)40(53)48-23-18-21-31(48)37(50)46-35(27(6)11-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,11-13,15,18,21-25H2,2-9H3,(H,44,51)(H,45,52)(H,46,50)(H,47,55)/t27-,28-,30-,31-,32-,34-,35-,36-/m0/s1
InChIKey JUWZHOPGNUQZRO-HTQBPSGHSA-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
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 D (CHEBI:202761) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-12,12-dimethyl-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
27025721 ChemSpider
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