CHEBI:199278 - Pumilacidin 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 Pumilacidin B
ChEBI ID CHEBI:199278
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H93N7O13
Net Charge 0
Average Mass 1036.363
Monoisotopic Mass 1035.68314
InChI InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)56-39(25-32(5)6)49(68)57-40(26-33(7)8)50(69)59-42(29-45(64)65)51(70)58-41(27-34(9)10)52(71)60-46(35(11)12)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,60,71)(H,62,63)(H,64,65)/t36?,37?,38?,39?,40?,41?,42-,46-/m0/s1
InChIKey YYDHQQDSOVDOJR-DLNKYFFQSA-N
SMILES O=C1OC(CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(NC(C(N[C@H](C(NC(C(N[C@H]1C(C)C)=O)CC(C)C)=O)CC(=O)O)=O)CC(C)C)=O)CC(C)C)CCC(=O)O)CCCCCCCCCC(C)C
Metabolite of Species Details
Bacillus pumilus (NCBI:txid1408) 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 B (CHEBI:199278) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3S,9S)-9-(carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Manual Xref Database
10479019 ChemSpider
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