CHEBI:221625 - Somamide A

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ChEBI Name Somamide A
ChEBI ID CHEBI:221625
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H67N7O12S
Net Charge 0
Average Mass 966.160
Monoisotopic Mass 965.45684
InChI InChI=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
InChIKey YJIIXVAOLGKWSK-GOPLROGVSA-N
SMILES S(=O)(CCC(NC(=O)CCCCC)C(=O)N[C@@H]1C(=O)N/C(/C(=O)N[C@@H]2C(=O)N([C@@H](CC3=CC=CC=C3)C(N([C@H](C(N[C@H](C(O[C@H]1C)=O)C(C)C)=O)CC4=CC=C(O)C=C4)C)=O)[C@H](O)CC2)=C\C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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