CHEBI:219009 - Gageopeptin 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 Gageopeptin B
ChEBI ID CHEBI:219009
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H91N7O13
Net Charge 0
Average Mass 1022.336
Monoisotopic Mass 1021.66749
InChI InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)/t34?,35-,36+,37-,38-,39-,40+,41+,45+/m0/s1
InChIKey ZJBYJHYERISUES-HNAGHXPISA-N
SMILES O=C1O[C@@H](CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@@H]1CC(C)C)=O)CC(C)C)=O)CC(=O)O)=O)C)=O)C(C)C)CCC(=O)O)CCCCCCCCCCC(CC)C
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 )
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ChEBI Ontology
Outgoing Gageopeptin B (CHEBI:219009) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual Xref Database
78439864 ChemSpider
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