EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:219584 - Stenothricin A

ChEBI IDCHEBI:219584
ChEBI NameStenothricin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H81N11O17S
Net Charge0
Average Mass1104.292
Monoisotopic Mass1103.55326
SMILESC/C=C1\NC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC(=O)CCCCCCC(C)CC)[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C47H81N11O17S/c1-8-27(5)16-12-10-11-13-17-29(61)20-36(62)50-35(25-76(72,73)74)44(68)57-39-28(6)75-37(63)22-58(7)47(71)31(18-14-15-19-48)52-42(66)33(23-59)54-45(69)38(26(3)4)56-40(64)30(9-2)51-41(65)32(21-49)53-43(67)34(24-60)55-46(39)70/h9,26-28,31-35,38-39,59-60H,8,10-25,48-49H2,1-7H3,(H,50,62)(H,51,65)(H,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,64)(H,57,68)(H,72,73,74)/b30-9-/t27?,28-,31+,32+,33+,34+,35+,38+,39+/m1/s1
InChIKeyUNXOQOZDRMWHQC-VRKDCBARSA-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)
Stenothricin A (CHEBI:219584) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-3-[[(6S,9S,12S,15Z,18S,21S,24S,25R)-6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-2-[(10-methyl-3-oxododecanoyl)amino]-3-oxopropane-1-sulonic acid
Manual XrefsDatabases
78438706ChemSpider