CHEBI:197579 - Xentrivalpeptide C

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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 C
ChEBI ID CHEBI:197579
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H63N7O9
Net Charge 0
Average Mass 797.995
Monoisotopic Mass 797.46873
InChI InChI=1S/C41H63N7O9/c1-11-29(49)43-30(21(2)3)36(51)47-34-25(10)57-41(56)33(24(8)9)46-38(53)32(23(6)7)45-37(52)31(22(4)5)44-35(50)28-18-15-19-48(28)40(55)27(42-39(34)54)20-26-16-13-12-14-17-26/h12-14,16-17,21-25,27-28,30-34H,11,15,18-20H2,1-10H3,(H,42,54)(H,43,49)(H,44,50)(H,45,52)(H,46,53)(H,47,51)/t25-,27-,28+,30+,31+,32+,33+,34+/m1/s1
InChIKey JIBJPLBMCAMJJA-FEICEOPKSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CC)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 )
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ChEBI Ontology
Outgoing Xentrivalpeptide C (CHEBI:197579) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(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]-3-methyl-2-(propanoylamino)butanamide
Manual Xref Database
78439978 ChemSpider
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