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CHEBI:211719 - Bacilohydrin A

ChEBI IDCHEBI:211719
ChEBI NameBacilohydrin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H94N8O12
Net Charge0
Average Mass1035.379
Monoisotopic Mass1034.69912
SMILESCCC(C)CCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t34?,35-,36+,37-,38-,39-,40-,41+,45+,46-/m0/s1
InChIKeyDQXBJVHTOJOVNL-NOVLQMAGSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - DOI (10.1177/1934578X1901400137)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bacilohydrin A (CHEBI:211719) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,9R,12R,15S,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid