EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208964 - 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid

ChEBI IDCHEBI:208964
ChEBI Name2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H93N7O13
Net Charge0
Average Mass1036.363
Monoisotopic Mass1035.68314
SMILESCCC(C)CCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C53H93N7O13/c1-14-35(12)21-19-17-15-16-18-20-22-36-28-42(61)54-37(23-24-44(64)72-13)47(65)55-38(25-30(2)3)48(66)56-39(26-31(4)5)50(68)59-45(33(8)9)52(70)58-41(29-43(62)63)49(67)57-40(27-32(6)7)51(69)60-46(34(10)11)53(71)73-36/h30-41,45-46H,14-29H2,1-13H3,(H,54,61)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,62,63)/t35?,36-,37+,38+,39-,40-,41+,45+,46+/m1/s1
InChIKeyKJNHTJYGRAVXDA-RSFFFRAASA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - PubMed (17640005)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid (CHEBI:208964) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
Manual XrefsDatabases
27023611ChemSpider