CHEBI:220345 - Dentigerumycin

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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 Dentigerumycin
ChEBI ID CHEBI:220345
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H67N9O13
Net Charge 0
Average Mass 882.026
Monoisotopic Mass 881.48583
InChI InChI=1S/C40H67N9O13/c1-8-12-24-15-16-40(59,62-29(24)9-2)39(7,58)38(57)45-30-31(21(3)4)61-37(56)22(5)44-32(51)28-19-25(50)20-43-48(28)34(53)26-13-10-17-41-46(26)33(52)23(6)49(60)35(54)27-14-11-18-42-47(27)36(30)55/h21-31,41-43,50,58-60H,8-20H2,1-7H3,(H,44,51)(H,45,57)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,39+,40+/m0/s1
InChIKey BJUCZDYVLAQTFF-NABKGELOSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@@](O)([C@@]2(O[C@@H]([C@@H](CCC)CC2)CC)O)C)C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(N4[C@@H](C(N5[C@H](C(N[C@H]1C)=O)C[C@H](O)CN5)=O)CCCN4)=O)C(C)C
Metabolite of Species Details
Pseudonocardiaspecies (NCBI:txid60912) 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 Dentigerumycin (CHEBI:220345) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,29-dihydroxy-10,24-dimethyl-2,9,12,19,23,26-hexaoxo-21-propan-2-yl-22-oxa-1,7,8,11,17,18,25,31-octazatetracyclo[25.4.0.03,8.013,18]hentriacontan-20-yl]-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxypropanamide
Manual Xref Database
24604911 ChemSpider
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