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CHEBI:200613 - 3-[24-(3-amino-3-oxopropyl)-3-benzyl-6,21-di(butan-2-yl)-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-9-yl]propanoic acid

ChEBI IDCHEBI:200613
ChEBI Name3-[24-(3-amino-3-oxopropyl)-3-benzyl-6,21-di(butan-2-yl)-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-9-yl]propanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H86N10O14
Net Charge0
Average Mass1123.360
Monoisotopic Mass1122.63250
SMILESCCC(C)C1NC(=O)C(CCC(N)=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/C56H86N10O14/c1-12-33(7)45-54(77)66-28-18-22-39(66)50(73)60-44(31(3)4)53(76)63(10)40(24-26-43(69)70)56(79)80-47(34(8)13-2)51(74)59-36(29-35-19-15-14-16-20-35)52(75)65-27-17-21-38(65)48(71)58-30-42(68)64(11)46(32(5)6)55(78)62(9)37(49(72)61-45)23-25-41(57)67/h14-16,19-20,31-34,36-40,44-47H,12-13,17-18,21-30H2,1-11H3,(H2,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,72)(H,69,70)
InChIKeyIQXBXXSDHOUKII-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-[24-(3-amino-3-oxopropyl)-3-benzyl-6,21-di(butan-2-yl)-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-9-yl]propanoic acid (CHEBI:200613) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[24-(3-amino-3-oxopropyl)-3-benzyl-6,21-di(butan-2-yl)-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-9-yl]propanoic acid
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