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CHEBI:197685 - 3-[3-benzyl-6,21-di(butan-2-yl)-9-(2-carboxyethyl)-10,25,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,27-di(propan-2-yl)-7-oxa-1,4,10,13,19,22,25,28,31-nonazatricyclo[31.3.0.015,19]hexatriacontan-24-yl]propanoic acid

ChEBI IDCHEBI:197685
ChEBI Name3-[3-benzyl-6,21-di(butan-2-yl)-9-(2-carboxyethyl)-10,25,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,27-di(propan-2-yl)-7-oxa-1,4,10,13,19,22,25,28,31-nonazatricyclo[31.3.0.015,19]hexatriacontan-24-yl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H85N9O15
Net Charge0
Average Mass1124.344
Monoisotopic Mass1123.61651
SMILESCCC(C)C1NC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)OC(=O)C(CCC(=O)O)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C56H85N9O15/c1-12-33(7)45-54(77)65-28-18-22-39(65)50(73)59-44(31(3)4)53(76)62(10)40(24-26-43(69)70)56(79)80-47(34(8)13-2)51(74)58-36(29-35-19-15-14-16-20-35)52(75)64-27-17-21-38(64)48(71)57-30-41(66)63(11)46(32(5)6)55(78)61(9)37(49(72)60-45)23-25-42(67)68/h14-16,19-20,31-34,36-40,44-47H,12-13,17-18,21-30H2,1-11H3,(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,67,68)(H,69,70)
InChIKeyVKZXVDMHCBCMCO-UHFFFAOYSA-N
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-[3-benzyl-6,21-di(butan-2-yl)-9-(2-carboxyethyl)-10,25,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,27-di(propan-2-yl)-7-oxa-1,4,10,13,19,22,25,28,31-nonazatricyclo[31.3.0.015,19]hexatriacontan-24-yl]propanoic acid (CHEBI:197685) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[3-benzyl-6,21-di(butan-2-yl)-9-(2-carboxyethyl)-10,25,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,27-di(propan-2-yl)-7-oxa-1,4,10,13,19,22,25,28,31-nonazatricyclo[31.3.0.015,19]hexatriacontan-24-yl]propanoic acid
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