CHEBI:216472 - Oscillapeptilide 97-B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Oscillapeptilide 97-B
ChEBI ID CHEBI:216472
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H73N9O13
Net Charge 0
Average Mass 1032.206
Monoisotopic Mass 1031.53278
InChI InChI=1S/C52H73N9O13/c1-8-29(4)43-52(73)74-30(5)44(58-45(66)35(20-22-41(53)64)54-47(68)38-15-12-24-60(38)31(6)62)49(70)56-37(25-28(2)3)46(67)55-36-21-23-42(65)61(50(36)71)40(27-32-13-10-9-11-14-32)51(72)59(7)39(48(69)57-43)26-33-16-18-34(63)19-17-33/h9-11,13-14,16-19,28-30,35-40,42-44,63,65H,8,12,15,20-27H2,1-7H3,(H2,53,64)(H,54,68)(H,55,67)(H,56,70)(H,57,69)(H,58,66)/t29-,30+,35-,36-,37-,38-,39-,40-,42+,43-,44-/m0/s1
InChIKey BBZTYFBGJBQEMN-CTNYBTECSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)C)CCC2)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC4=CC=C(O)C=C4)C)=O)CC5=CC=CC=C5)C3=O)O)CC(C)C)C
Metabolite of Species Details
Planktothrix agardhii (NCBI:txid1160) See: DOI
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 Oscillapeptilide 97-B (CHEBI:216472) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Manual Xref Database
78441153 ChemSpider
View more database links