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CHEBI:212819 - Aestuaramide A

ChEBI IDCHEBI:212819
ChEBI NameAestuaramide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H51N7O6S3
Net Charge0
Average Mass822.092
Monoisotopic Mass821.30630
SMILESC=CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C40H51N7O6S3/c1-7-40(4,5)53-25-14-12-24(13-15-25)20-27-39(52)46-17-8-10-30(46)35(50)45-32(23(2)3)37-44-29(22-56-37)33(48)41-26(16-19-54-6)38(51)47-18-9-11-31(47)36-43-28(21-55-36)34(49)42-27/h7,12-15,21-23,26-27,30-32H,1,8-11,16-20H2,2-6H3,(H,41,48)(H,42,49)(H,45,50)/t26-,27-,30-,31-,32-/m0/s1
InChIKeyYOYNSTWQXPGTNJ-SYUOHOBJSA-N
Species of MetaboliteComponentSourceComments
Lyngbya aestuarii (ncbitaxon:118322) - PubMed (23411099)
ChEBI Ontology
Outgoing Relation(s)
Aestuaramide A (CHEBI:212819) has functional parent α-amino acid (CHEBI:33704)
Aestuaramide A (CHEBI:212819) is a organonitrogen compound (CHEBI:35352)
Aestuaramide A (CHEBI:212819) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,8S,15S,18S,24S)-24-[[4-(2-methylbut-3-en-2-yloxy)phenyl]methyl]-8-(2-methylsulanylethyl)-15-propan-2-yl-13,29-dithia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone
Manual XrefsDatabases
64849001ChemSpider