CHEBI:210159 - Halosmysin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Halosmysin A
ChEBI ID CHEBI:210159
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C31H38N2O9S
Net Charge 0
Average Mass 614.710
Monoisotopic Mass 614.22980
InChI InChI=1S/C31H38N2O9S/c1-17(2)13-14-40-21-11-9-20(10-12-21)16-30-25-24(31(43-5,29(39)32-30)33-28(30)38)26(36)22(34)15-19(4)41-23(35)8-6-7-18(3)42-27(25)37/h6,8-13,18-19,22,24-25,34H,7,14-16H2,1-5H3,(H,32,39)(H,33,38)/b8-6+/t18-,19-,22-,24+,25-,30?,31?/m1/s1
InChIKey FMLJXDSUXQPYDR-CULYBRMLSA-N
SMILES S(C12NC(=O)C(CC3=CC=C(OCC=C(C)C)C=C3)(NC1=O)[C@@H]4[C@H]2C(=O)[C@H](O)C[C@H](OC(=O)C=CC[C@H](OC4=O)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 Halosmysin A (CHEBI:210159) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S,5R,7E,11R,13R,15S)-13-hydroxy-5,11-dimethyl-1-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-16-methylsulanyl-4,10-dioxa-17,19-diazatricyclo[14.2.2.02,15]icos-7-ene-3,9,14,18,20-pentone