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CHEBI:200127 - Nostopeptolide A3

ChEBI IDCHEBI:200127
ChEBI NameNostopeptolide A3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H80N10O14
Net Charge0
Average Mass1081.279
Monoisotopic Mass1080.58555
SMILESCCCC(=O)N[C@H](C(=O)NC1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@@H](CC(C)C)NC(=O)C2C[C@H](C)CN2C1=O)[C@@H](C)CC
InChIInChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/t30-,31-,34+,35-,36-,37-,38?,39-,40?,46-/m0/s1
InChIKeyVJNXGGVCMFEVSM-OKJAUUBASA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - DOI (10.1016/s0040-4020(00)00764-x)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Nostopeptolide A3 (CHEBI:200127) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S,3S)-N-[(7S,13S,16S,22S,27R,32S)-16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylpentanamide
Manual XrefsDatabases
78440069ChemSpider