CHEBI:216225 - Isopedopeptin D

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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 D
ChEBI ID CHEBI:216225
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H84N12O14
Net Charge 0
Average Mass 1101.314
Monoisotopic Mass 1100.62300
InChI InChI=1S/C52H84N12O14/c1-8-10-11-12-16-19-32-24-40(66)56-38(26-54)48(73)59-35(22-28(3)4)46(71)58-34(20-21-53)45(70)57-33(9-2)44(69)64-43(30(7)65)51(76)62-39(27-55)49(74)60-36(23-31-17-14-13-15-18-31)47(72)63-42(29(5)6)50(75)61-37(25-41(67)68)52(77)78-32/h9,13-15,17-18,28-30,32,34-39,42-43,65H,8,10-12,16,19-27,53-55H2,1-7H3,(H,56,66)(H,57,70)(H,58,71)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,69)(H,67,68)/b33-9+/t30-,32-,34+,35+,36-,37+,38+,39+,42+,43+/m1/s1
InChIKey ZGJAZYZMEFLCNY-WRMFQEGISA-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)CCCCCCC)CC(=O)O)C(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 D (CHEBI:216225) 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-31-heptyl-15-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid