CHEBI:213877 - Tripropeptin aiC

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 Tripropeptin aiC
ChEBI ID CHEBI:213877
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H83N11O19
Net Charge 0
Average Mass 1154.283
Monoisotopic Mass 1153.58667
InChI InChI=1S/C51H83N11O19/c1-4-26(2)14-9-7-5-6-8-10-15-28-24-34(66)57-35(27(3)64)47(75)61-22-13-18-32(61)46(74)60-21-12-17-31(60)42(70)55-29(16-11-20-54-51(52)53)41(69)58-36(39(67)48(76)77)43(71)56-30(25-63)45(73)62-23-19-33(65)38(62)44(72)59-37(50(80)81-28)40(68)49(78)79/h26-33,35-40,63-65,67-68H,4-25H2,1-3H3,(H,55,70)(H,56,71)(H,57,66)(H,58,69)(H,59,72)(H,76,77)(H,78,79)(H4,52,53,54)/t26?,27-,28-,29+,30+,31+,32-,33+,35-,36-,37+,38+,39-,40+/m1/s1
InChIKey WSVZUQYMNNHNBK-AGAWFILRSA-N
SMILES O=C1O[C@@H](CC(=O)N[C@@H](C(=O)N2[C@@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N4[C@H](C(N[C@H]1[C@H](O)C(=O)O)=O)[C@@H](O)CC4)=O)CO)=O)[C@@H](O)C(=O)O)=O)CCCN=C(N)N)CCC3)CCC2)[C@H](O)C)CCCCCCCCC(CC)C
Metabolite of Species Details
Lysobacterspecies BMK333-48F3 (NCBI:txid2867962) 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 Tripropeptin aiC (CHEBI:213877) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-2-[(1R,7S,10S,13R,16S,21S,22S,25S,28R,32R)-25-[(S)-carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(9-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid
Manual Xref Database
78438573 ChemSpider
View more database links