CHEBI:216219 - Isopedopeptin 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 Isopedopeptin C
ChEBI ID CHEBI:216219
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C54H88N12O15
Net Charge 0
Average Mass 1145.367
Monoisotopic Mass 1144.64921
InChI InChI=1S/C54H88N12O15/c1-8-10-11-12-13-14-18-21-33-26-41(68)58-39(28-56)49(75)61-36(24-30(3)4)47(73)60-35(22-23-55)46(72)59-34(9-2)45(71)65-43(31(5)67)51(77)64-40(29-57)50(76)62-37(25-32-19-16-15-17-20-32)48(74)66-44(54(6,7)80)52(78)63-38(27-42(69)70)53(79)81-33/h9,15-17,19-20,30-31,33,35-40,43-44,67,80H,8,10-14,18,21-29,55-57H2,1-7H3,(H,58,68)(H,59,72)(H,60,73)(H,61,75)(H,62,76)(H,63,78)(H,64,77)(H,65,71)(H,66,74)(H,69,70)/b34-9+/t31-,33-,35+,36+,37-,38+,39+,40+,43+,44-/m1/s1
InChIKey YIJSLKIHJANERO-JQJMPZNNSA-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)CCCCCCCCC)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 C (CHEBI:216219) 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)-24-(2-methylpropyl)-31-nonyl-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