CHEBI:219595 - Homocereulide

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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 Homocereulide
ChEBI ID CHEBI:219595
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C58H98N6O18
Net Charge 0
Average Mass 1167.446
Monoisotopic Mass 1166.69376
InChI InChI=1S/C58H98N6O18/c1-22-34(18)46-52(70)64-43(31(12)13)58(76)79-39(24-27(4)5)48(66)60-36(20)54(72)81-44(32(14)15)50(68)62-41(29(8)9)56(74)77-38(23-26(2)3)47(65)59-35(19)53(71)80-45(33(16)17)51(69)63-42(30(10)11)57(75)78-40(25-28(6)7)49(67)61-37(21)55(73)82-46/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m0/s1
InChIKey CFCIXEUIPLBOOH-SORGKVSXSA-N
SMILES O=C1OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(NC(C(OC(C(NC(C(OC(C(NC1C(C)C)=O)[C@H](CC)C)=O)C)=O)CC(C)C)=O)C(C)C)=O)C(C)C)C)CC(C)C)C(C)C)C(C)C)C)CC(C)C
Metabolite of Species Details
Bacillus cereus (NCBI:txid1396) See: DOI
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 Homocereulide (CHEBI:219595) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
12-[(2S)-butan-2-yl]-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Manual Xref Database
78445205 ChemSpider
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