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CHEBI:210602 - 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

ChEBI IDCHEBI:210602
ChEBI Name3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-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
SMILESCCCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](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/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-37-30-44(61)55-38(24-25-45(62)63)48(67)57-40(27-33(4)5)50(69)58-39(26-32(2)3)49(68)54-36(10)47(66)56-42(31-46(64)65)52(71)59-41(28-34(6)7)51(70)60-43(29-35(8)9)53(72)73-37/h32-43H,11-31H2,1-10H3,(H,54,68)(H,55,61)(H,56,66)(H,57,67)(H,58,69)(H,59,71)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyJOFCSIMHFQNTHA-SPIQOUAPSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (21235220)
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)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CHEBI:210602) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
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