CHEBI:203766 - Phaeofungin

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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 Phaeofungin
ChEBI ID CHEBI:203766
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H69N7O16
Net Charge 0
Average Mass 904.025
Monoisotopic Mass 903.48008
InChI InChI=1S/C40H69N7O16/c1-6-7-8-9-10-11-12-13-14-15-16-40(5,62)29-18-30(52)43-26(19-48)36(58)42-22(2)33(55)44-25(17-31(53)54)35(57)41-23(3)34(56)45-27(20-49)37(59)46-28(21-50)38(60)47-32(24(4)51)39(61)63-29/h22-29,32,48-51,62H,6-21H2,1-5H3,(H,41,57)(H,42,58)(H,43,52)(H,44,55)(H,45,56)(H,46,59)(H,47,60)(H,53,54)/t22-,23+,24-,25-,26+,27-,28-,29?,32-,40?/m1/s1
InChIKey WKSAMKWFSYJCOB-YRHXLCEASA-N
SMILES O=C1OC(C(O)(CCCCCCCCCCCC)C)CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(N[C@H](C(N[C@@H](C(N[C@@H](C(N[C@@H]1[C@H](O)C)=O)CO)=O)CO)=O)C)=O)C)CO
Metabolite of Species Details
Phaeosphaeriaspecies (NCBI:txid1715242) 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 Phaeofungin (CHEBI:203766) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3R,6R,9R,12S,15R,18R,21S)-3-[(1R)-1-hydroxyethyl]-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid
Manual Xref Database
78437053 ChemSpider
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