CHEBI:225233 - C-15 iturin 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 C-15 iturin A
ChEBI ID CHEBI:225233
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H76N12O14
Net Charge 0
Average Mass 1057.217
Monoisotopic Mass 1056.56040
InChI InChI=1S/C49H76N12O14/c1-3-27(2)11-8-6-4-5-7-9-12-29-22-42(68)55-33(23-39(51)65)44(70)57-32(21-28-14-16-30(63)17-15-28)43(69)58-34(24-40(52)66)45(71)56-31(18-19-38(50)64)49(75)61-20-10-13-37(61)48(74)59-35(25-41(53)67)46(72)60-36(26-62)47(73)54-29/h14-17,27,29,31-37,62-63H,3-13,18-26H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H2,53,67)(H,54,73)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,59,74)(H,60,72)/t27?,29?,31-,32+,33-,34+,35+,36-,37-/m0/s1
InChIKey UZIRWCBDDZAYTQ-UROJDDOBSA-N
SMILES O=C1N2[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(CC(N[C@H](C(N[C@@H](C(N[C@@H](C(N[C@H]1CCC(=O)N)=O)CC(=O)N)=O)CC3=CC=C(O)C=C3)=O)CC(=O)N)=O)CCCCCCCCC(CC)C)CO)CC(=O)N)CCC2
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 )
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ChEBI Ontology
Outgoing C-15 iturin A (CHEBI:225233) is a peptide (CHEBI:16670)
IUPAC Name
3-[(3S,6R,9R,12S,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
Manual Xref Database
78437771 ChemSpider
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