CHEBI:209460 - Pumilacidin C

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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 Pumilacidin C
ChEBI ID CHEBI:209460
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H99N7O13
Net Charge 0
Average Mass 1078.444
Monoisotopic Mass 1077.73009
InChI InChI=1S/C56H99N7O13/c1-13-38(12)49-56(75)76-39(24-22-20-18-16-14-15-17-19-21-23-33(2)3)31-46(64)57-40(25-26-47(65)66)50(69)58-41(27-34(4)5)51(70)59-42(28-35(6)7)52(71)60-43(29-36(8)9)53(72)62-45(32-48(67)68)54(73)61-44(30-37(10)11)55(74)63-49/h33-45,49H,13-32H2,1-12H3,(H,57,64)(H,58,69)(H,59,70)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,65,66)(H,67,68)/t38?,39-,40+,41+,42-,43+,44-,45+,49+/m1/s1
InChIKey LIXXXEJZGBROMS-ZIEMIZFUSA-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]1C(CC)C)=O)CC(C)C)=O)CC(=O)O)=O)CC(C)C)=O)CC(C)C)CCC(=O)O)CCCCCCCCCCCC(C)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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Pumilacidin C (CHEBI:209460) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-3-butan-2-yl-9-(carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-25-(12-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual Xref Database
71044441 ChemSpider
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