CHEBI:227047 - Xentrivalpeptide F

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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 Xentrivalpeptide F
ChEBI ID CHEBI:227047
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H71N7O9
Net Charge 0
Average Mass 854.103
Monoisotopic Mass 853.53133
InChI InChI=1S/C45H71N7O9/c1-24(2)17-15-21-33(53)47-34(25(3)4)40(55)51-38-29(11)61-45(60)37(28(9)10)50-42(57)36(27(7)8)49-41(56)35(26(5)6)48-39(54)32-20-16-22-52(32)44(59)31(46-43(38)58)23-30-18-13-12-14-19-30/h12-14,18-19,24-29,31-32,34-38H,15-17,20-23H2,1-11H3,(H,46,58)(H,47,53)(H,48,54)(H,49,56)(H,50,57)(H,51,55)/t29-,31-,32+,34+,35+,36+,37+,38+/m1/s1
InChIKey ZPLMPVSJVKUFNB-BEGJXHBLSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)C(=O)N[C@@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)C(C)C)=O)C(C)C)=O)CC3=CC=CC=C3)C
Metabolite of Species Details
Xenorhabdus (NCBI:txid626) 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 Xentrivalpeptide F (CHEBI:227047) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
Manual Xref Database
78440328 ChemSpider
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