CHEBI:210617 - Gramillin B

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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 Gramillin B
ChEBI ID CHEBI:210617
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H60N8O12S2
Net Charge 0
Average Mass 861.040
Monoisotopic Mass 860.37721
InChI InChI=1S/C36H60N8O12S2/c1-4-5-6-7-8-9-12-21-31(50)43-25-17-57-58-18-26(44-35(25)54)36(55)56-28(47)13-10-11-20(37)30(49)40-22(14-19(2)3)32(51)42-24(16-45)34(53)41-23(33(52)39-21)15-27(46)29(38)48/h19-27,45-46H,4-18,37H2,1-3H3,(H2,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,50)(H,44,54)/t20-,21-,22-,23-,24-,25-,26-,27?/m0/s1
InChIKey ABYJOODEAJNHBQ-HRQFAISJSA-N
SMILES S1SC[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC([C@@H](NC([C@H](CCCC(OC([C@H](C1)NC2=O)=O)=O)N)=O)CC(C)C)=O)CO)CC(O)C(=O)N)CCCCCCCC
Metabolite of Species Details
Fusarium graminearum (NCBI:txid5518) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Gramillin B (CHEBI:210617) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(1R,4S,7S,10S,13S,16S,23R)-16-amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexazabicyclo[21.4.2]nonacosan-7-yl]-2-hydroxypropanamide
Manual Xref Database
78440596 ChemSpider
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