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CHEBI:202187 - 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

ChEBI IDCHEBI:202187
ChEBI Name3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H91N7O13
Net Charge0
Average Mass1022.336
Monoisotopic Mass1021.66749
SMILESCCCCCCCCCCCC[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/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-22-35-28-41(60)53-36(23-24-42(61)62)46(65)58-44(33(8)9)50(69)55-38(26-31(4)5)49(68)59-45(34(10)11)51(70)56-39(29-43(63)64)48(67)54-37(25-30(2)3)47(66)57-40(27-32(6)7)52(71)72-35/h30-40,44-45H,12-29H2,1-11H3,(H,53,60)(H,54,67)(H,55,69)(H,56,70)(H,57,66)(H,58,65)(H,59,68)(H,61,62)(H,63,64)/t35-,36+,37+,38+,39+,40+,44+,45+/m1/s1
InChIKeyWRTAZMDZIVBZOD-XUFIUVFQSA-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)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CHEBI:202187) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-25-dodecyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
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