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CHEBI:220206 - Incarnatapeptin B

ChEBI IDCHEBI:220206
ChEBI NameIncarnatapeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H63N9O13
Net Charge0
Average Mass865.983
Monoisotopic Mass865.45453
SMILESCC(C)[C@@H]1OC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@@](C)(O)C12CCC([C@@H](C)O1)[C@@H](C)O2
InChIInChI=1S/C39H63N9O13/c1-19(2)30-29(44-37(56)38(7,57)39-15-14-24(22(5)60-39)23(6)61-39)35(54)47-27(13-10-18-42-47)34(53)48(58)20(3)32(51)46-26(12-9-17-41-46)33(52)45-25(11-8-16-40-45)31(50)43-28(21(4)49)36(55)59-30/h19-30,40-42,49,57-58H,8-18H2,1-7H3,(H,43,50)(H,44,56)/t20-,21+,22+,23+,24?,25-,26+,27+,28-,29-,30-,38+,39?/m0/s1
InChIKeyPPOCPQTXIGARKU-YKLWHMBGSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (32283033)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Incarnatapeptin B (CHEBI:220206) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[(3R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxy-N-[(3R,10S,13R,20S,21S,24S,27S)-11-hydroxy-24-[(1R)-1-hydroxyethyl]-10-methyl-2,9,12,19,23,26-hexaoxo-21-propan-2-yl-22-oxa-1,7,8,11,17,18,25,31-octazatetracyclo[25.4.0.03,8.013,18]hentriacontan-20-yl]propanamide