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CHEBI:212825 - Aestuaramide B

ChEBI IDCHEBI:212825
ChEBI NameAestuaramide B
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SubmitterMetaboLights
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FormulaC35H43N7O6S3
Net Charge0
Average Mass753.973
Monoisotopic Mass753.24370
SMILESCSCC[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H43N7O6S3/c1-19(2)28-33-39-25(18-51-33)29(44)36-22(12-15-49-3)34(47)42-14-5-7-27(42)32-38-24(17-50-32)30(45)37-23(16-20-8-10-21(43)11-9-20)35(48)41-13-4-6-26(41)31(46)40-28/h8-11,17-19,22-23,26-28,43H,4-7,12-16H2,1-3H3,(H,36,44)(H,37,45)(H,40,46)/t22-,23-,26-,27-,28-/m0/s1
InChIKeyHASVRKZRWCGMOX-CINPPDSJSA-N
Species of MetaboliteComponentSourceComments
Lyngbya aestuarii (ncbitaxon:118322) - PubMed (23411099)
ChEBI Ontology
Outgoing Relation(s)
Aestuaramide B (CHEBI:212825) has functional parent α-amino acid (CHEBI:33704)
Aestuaramide B (CHEBI:212825) is a organonitrogen compound (CHEBI:35352)
Aestuaramide B (CHEBI:212825) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)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
64849002ChemSpider