CHEBI:216213 - Isopedopeptin 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 Isopedopeptin A
ChEBI ID CHEBI:216213
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C53H86N12O15
Net Charge 0
Average Mass 1131.340
Monoisotopic Mass 1130.63356
InChI InChI=1S/C53H86N12O15/c1-9-33-44(70)64-42(30(6)66)50(76)63-39(27-56)49(75)61-36(23-31-17-13-11-14-18-31)47(73)65-43(53(7,8)79)51(77)62-37(25-41(68)69)52(78)80-32(19-15-10-12-16-28(2)3)24-40(67)57-38(26-55)48(74)60-35(22-29(4)5)46(72)59-34(20-21-54)45(71)58-33/h9,11,13-14,17-18,28-30,32,34-39,42-43,66,79H,10,12,15-16,19-27,54-56H2,1-8H3,(H,57,67)(H,58,71)(H,59,72)(H,60,74)(H,61,75)(H,62,77)(H,63,76)(H,64,70)(H,65,73)(H,68,69)/b33-9+/t30-,32-,34+,35+,36-,37+,38+,39+,42+,43-/m1/s1
InChIKey ILWSVBGFFFIKOP-YHXNPFCWSA-N
SMILES O=C/1N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H](CC(N[C@H](C(N[C@H](C(N[C@H](C(N\C1=C\C)=O)CCN)=O)CC(C)C)=O)CN)=O)CCCCCC(C)C)CC(=O)O)C(O)(C)C)CC2=CC=CC=C2)CN)[C@H](O)C
Metabolite of Species Details
Pedobacter (NCBI:txid84567) 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 Isopedopeptin A (CHEBI:216213) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-6-(2-hydroxypropan-2-yl)-31-(6-methylheptyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid