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CHEBI:204072 - Bouillomide A

ChEBI IDCHEBI:204072
ChEBI NameBouillomide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H68N8O12
Net Charge0
Average Mass961.127
Monoisotopic Mass960.49567
SMILESC/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIInChI=1S/C49H68N8O12/c1-10-15-37(59)50-28(7)42(61)53-39(26(3)4)45(64)55-41-29(8)69-49(68)40(27(5)6)54-44(63)35(24-31-18-20-32(58)21-19-31)56(9)48(67)36(25-30-16-13-12-14-17-30)57-38(60)23-22-34(47(57)66)52-43(62)33(11-2)51-46(41)65/h11-14,16-21,26-29,34-36,38-41,58,60H,10,15,22-25H2,1-9H3,(H,50,59)(H,51,65)(H,52,62)(H,53,61)(H,54,63)(H,55,64)/b33-11-/t28-,29+,34-,35-,36-,38+,39-,40-,41-/m0/s1
InChIKeyKROYJVUBAIMQLZ-MOVCJJAASA-N
Species of MetaboliteComponentSourceComments
Moorena bouillonii (ncbitaxon:207920) - PubMed (21103388)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bouillomide A (CHEBI:204072) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanamide
Manual XrefsDatabases
27024730ChemSpider