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CHEBI:224428 - 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

ChEBI IDCHEBI:224428
ChEBI Name3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H93N7O13
Net Charge0
Average Mass1036.363
Monoisotopic Mass1035.68314
SMILESCCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(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](CC(C)C)C(=O)O1
InChIInChI=1S/C53H93N7O13/c1-12-13-14-15-16-17-18-19-20-21-22-23-36-29-42(61)54-37(24-25-43(62)63)47(66)59-45(34(8)9)51(70)56-39(27-32(4)5)50(69)60-46(35(10)11)52(71)57-40(30-44(64)65)49(68)55-38(26-31(2)3)48(67)58-41(28-33(6)7)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H,54,61)(H,55,68)(H,56,70)(H,57,71)(H,58,67)(H,59,66)(H,60,69)(H,62,63)(H,64,65)/t36-,37+,38+,39+,40+,41+,45+,46+/m1/s1
InChIKeyFQASSPLXNPVMIT-XOOSUAOSSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (24164115)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CHEBI:224428) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
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