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CHEBI:221625 - Somamide A

ChEBI IDCHEBI:221625
ChEBI NameSomamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H67N7O12S
Net Charge0
Average Mass966.168
Monoisotopic Mass965.45684
SMILESC/C=C1\NC(=O)[C@@H](NC(=O)C(CCS(C)=O)NC(=O)CCCCC)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIInChI=1S/C48H67N7O12S/c1-8-10-12-17-38(57)49-34(24-25-68(7)66)43(60)53-41-29(5)67-48(65)40(28(3)4)52-44(61)36(26-31-18-20-32(56)21-19-31)54(6)47(64)37(27-30-15-13-11-14-16-30)55-39(58)23-22-35(46(55)63)51-42(59)33(9-2)50-45(41)62/h9,11,13-16,18-21,28-29,34-37,39-41,56,58H,8,10,12,17,22-27H2,1-7H3,(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,53,60)/b33-9-/t29-,34?,35-,36-,37-,39+,40-,41-,68?/m0/s1
InChIKeyYJIIXVAOLGKWSK-GOPLROGVSA-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)
Somamide A (CHEBI:221625) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[1-[[(2S,5S,8S,11S,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulinyl-1-oxobutan-2-yl]hexanamide