CHEBI:220475 - Endopyrrole 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 Endopyrrole C
ChEBI ID CHEBI:220475
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H67N9O14
Net Charge 0
Average Mass 1018.135
Monoisotopic Mass 1017.48075
InChI InChI=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
InChIKey MGMOOKMIVIWPPJ-DKEFXOAMSA-N
SMILES O=C1O[C@H]([C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C=3NC=CC3)[C@H](O)C)CCC2)C(C)C)C(C)C)C(=O)N[C@H]([C@@H](O)C)C(N[C@H](C(N[C@H]1CC4=CC=C(O)C=C4)=O)CC5=CC=C(O)C=C5)=O)C
Metabolite of Species Details
Mycetohabitans rhizoxinica (NCBI:txid412963) 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 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