EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:216225 - Isopedopeptin D

ChEBI IDCHEBI:216225
ChEBI NameIsopedopeptin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H84N12O14
Net Charge0
Average Mass1101.314
Monoisotopic Mass1100.62300
SMILESC/C=C1/NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)C[C@@H](CCCCCCC)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=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
InChIKeyZGJAZYZMEFLCNY-WRMFQEGISA-N
Species of MetaboliteComponentSourceComments
Pedobacter (ncbitaxon:84567) - PubMed (33054165)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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