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CHEBI:220475 - Endopyrrole C

ChEBI IDCHEBI:220475
ChEBI NameEndopyrrole C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H67N9O14
Net Charge0
Average Mass1018.135
Monoisotopic Mass1017.48075
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cccn1)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H]1C)C(C)C
InChIInChI=1S/C50H67N9O14/c1-24(2)37(54-44(66)36-11-9-21-59(36)49(71)40(27(6)61)57-42(64)33-10-8-20-51-33)45(67)55-38(25(3)4)46(68)58-41-28(7)73-50(72)35(23-30-14-18-32(63)19-15-30)53-43(65)34(22-29-12-16-31(62)17-13-29)52-47(69)39(26(5)60)56-48(41)70/h8,10,12-20,24-28,34-41,51,60-63H,9,11,21-23H2,1-7H3,(H,52,69)(H,53,65)(H,54,66)(H,55,67)(H,56,70)(H,57,64)(H,58,68)/t26-,27+,28-,34-,35-,36-,37-,38+,39+,40-,41+/m0/s1
InChIKeyMGMOOKMIVIWPPJ-DKEFXOAMSA-N
Species of MetaboliteComponentSourceComments
Mycetohabitans rhizoxinica (ncbitaxon:412963) - PubMed (31283172)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Endopyrrole C (CHEBI:220475) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(3S,6S,9R,12R,13S)-9-[(1S)-1-hydroxyethyl]-3,6-bis[(4-hydroxyphenyl)methyl]-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1H-pyrrole-2-carboxamide