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CHEBI:215989 - Sinulariapeptide A

ChEBI IDCHEBI:215989
ChEBI NameSinulariapeptide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H69N7O11
Net Charge0
Average Mass884.085
Monoisotopic Mass883.50551
SMILESCCCCC/C=C/CC[C@H]1CCCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C45H69N7O11/c1-6-7-8-9-10-11-12-15-32-16-13-18-37(56)50-39(29(5)53)43(60)47-28(4)44(61)52-25-14-17-35(52)42(59)48-33(23-24-36(46)55)40(57)49-34(26-30-19-21-31(54)22-20-30)41(58)51-38(27(2)3)45(62)63-32/h10-11,19-22,27-29,32-35,38-39,53-54H,6-9,12-18,23-26H2,1-5H3,(H2,46,55)(H,47,60)(H,48,59)(H,49,57)(H,50,56)(H,51,58)/b11-10+/t28-,29-,32+,33+,34-,35+,38+,39-/m1/s1
InChIKeyWDEFDBDUAAZKEM-YDYDBITASA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (30006088)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sinulariapeptide A (CHEBI:215989) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3R,6R,12R,15S,18R,21S,24S)-6-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-methyl-12-[(E)-non-3-enyl]-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide
Manual XrefsDatabases
78442202ChemSpider