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CHEBI:211492 - Stigonemapeptin

ChEBI IDCHEBI:211492
ChEBI NameStigonemapeptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H63N9O13
Net Charge0
Average Mass974.082
Monoisotopic Mass973.45453
SMILESC/C=C1/NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIInChI=1S/C48H63N9O13/c1-6-31-41(62)52-33-19-21-38(61)57(46(33)67)36(24-28-11-8-7-9-12-28)47(68)55(5)35(23-29-14-16-30(59)17-15-29)44(65)53-39(26(2)3)48(69)70-27(4)40(45(66)50-31)54-42(63)32(18-20-37(49)60)51-43(64)34-13-10-22-56(34)25-58/h6-9,11-12,14-17,25-27,32-36,38-40,59,61H,10,13,18-24H2,1-5H3,(H2,49,60)(H,50,66)(H,51,64)(H,52,62)(H,53,65)(H,54,63)/b31-6+/t27-,32+,33+,34+,35+,36+,38-,39+,40+/m1/s1
InChIKeyAYAWUVIENREIOR-JPANMKSKSA-N
Species of MetaboliteComponentSourceComments
Stigonema (ncbitaxon:221292) - PubMed (22483033)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Stigonemapeptin (CHEBI:211492) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-1-ormylpyrrolidine-2-carbonyl]amino]pentanediamide
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