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CHEBI:226595 - 3-[21-benzyl-3,24-di(butan-2-yl)-27-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-6-yl]propanoic acid

ChEBI IDCHEBI:226595
ChEBI Name3-[21-benzyl-3,24-di(butan-2-yl)-27-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-6-yl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H87N9O15
Net Charge0
Average Mass1138.371
Monoisotopic Mass1137.63216
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)C2CCCCN2C1=O
InChIInChI=1S/C57H87N9O15/c1-12-34(7)46-55(78)66-28-18-17-22-40(66)51(74)60-45(32(3)4)54(77)63(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)59-37(30-36-20-15-14-16-21-36)53(76)65-29-19-23-39(65)49(72)58-31-42(67)64(11)47(33(5)6)56(79)62(9)38(50(73)61-46)24-26-43(68)69/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H,58,72)(H,59,75)(H,60,74)(H,61,73)(H,68,69)(H,70,71)
InChIKeyIVOBIIPKUUYUPR-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-[21-benzyl-3,24-di(butan-2-yl)-27-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-6-yl]propanoic acid (CHEBI:226595) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[21-benzyl-3,24-di(butan-2-yl)-27-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-6-yl]propanoic acid
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22369793ChemSpider