EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:224093 - Clavariopsin E

ChEBI IDCHEBI:224093
ChEBI NameClavariopsin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H93N9O14
Net Charge0
Average Mass1140.431
Monoisotopic Mass1139.68420
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C(C)C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1C
InChIInChI=1S/C58H93N9O14/c1-19-36(12)48-56(77)65(16)45(32(4)5)50(71)59-30-42(68)63(14)46(33(6)7)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)47(34(8)9)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)/t36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1
InChIKeyYVGDGMUNONEDAP-HPNSOWIOSA-N
Species of MetaboliteComponentSourceComments
Clavariopsis aquatica (ncbitaxon:253306) - PubMed (31244144)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Clavariopsin E (CHEBI:224093) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,24,27-penta(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Manual XrefsDatabases
128438365ChemSpider