CHEBI:216425 - Dentigerumycin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 B
ChEBI ID CHEBI:216425
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H65N9O14
Net Charge 0
Average Mass 883.998
Monoisotopic Mass 883.46510
InChI InChI=1S/C39H65N9O14/c1-7-23-15-16-39(58,62-27(23)8-2)38(6,57)37(56)43-29-31(21(3)4)61-36(55)30(22(5)49)48(60)34(53)26-14-11-18-41-46(26)33(52)25-13-10-17-40-45(25)28(50)20-44(59)32(51)24-12-9-19-42-47(24)35(29)54/h21-27,29-31,40-42,49,57-60H,7-20H2,1-6H3,(H,43,56)/t22-,23-,24+,25+,26-,27+,29-,30+,31-,38+,39+/m0/s1
InChIKey LIDQMIXLFKMPRJ-ALHWGSAKSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@@](O)([C@@]2(O[C@@H]([C@@H](CC)CC2)CC)O)C)C(=O)N3NCCC[C@@H]3C(=O)N(O)CC(N4[C@@H](C(N5[C@H](C(N([C@@H]1[C@@H](O)C)O)=O)CCCN5)=O)CCCN4)=O)C(C)C
Metabolite of Species Details
Streptomycesspecies M41 (NCBI:txid3059412) 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 B (CHEBI:216425) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-N-[(3R,13R,20S,21S,24R,27S)-11,25-dihydroxy-24-[(1S)-1-hydroxyethyl]-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-hydroxypropanamide
Manual Xref Database
78439314 ChemSpider
View more database links