CHEBI:217746 - Itralamide 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 Itralamide A
ChEBI ID CHEBI:217746
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H54Cl2N6O8
Net Charge 0
Average Mass 769.760
Monoisotopic Mass 768.33802
InChI InChI=1S/C36H54Cl2N6O8/c1-19(2)28-32(47)39-21(4)33(48)41(8)23(6)34(49)42(9)26(18-25-15-13-12-14-16-25)31(46)40-22(5)36(51)52-24(7)29(35(50)44(28)11)43(10)27(45)17-20(3)30(37)38/h12-16,19-24,26,28-30H,17-18H2,1-11H3,(H,39,47)(H,40,46)/t20?,21-,22+,23+,24-,26-,28+,29+/m1/s1
InChIKey KCTXBLDAYCJREC-AQWYKPIYSA-N
SMILES ClC(Cl)C(CC(=O)N([C@@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@@H](C)C(N([C@@H](C(N[C@H](C(O[C@@H]1C)=O)C)=O)CC2=CC=CC=C2)C)=O)C)C)C(C)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 Itralamide A (CHEBI:217746) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-3,7,9,10,12,16,19-heptamethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide
Manual Xref Database
24655925 ChemSpider
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