CHEBI:219485 - Mccrearamycin D

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 Mccrearamycin D
ChEBI ID CHEBI:219485
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H50N2O14
Net Charge 0
Average Mass 698.763
Monoisotopic Mass 698.32620
InChI InChI=1S/C33H50N2O14/c1-17(13-21-26(39)28(35-24(37)16-36)33(43,29(21)46-7)31(41)48-9)14-23(45-6)25(38)19(3)15-20(4)27(49-32(34)42)22(44-5)12-10-11-18(2)30(40)47-8/h10-12,15,17,19,22-23,25,27-28,36,38,43H,13-14,16H2,1-9H3,(H2,34,42)(H,35,37)/b12-10-,18-11+,20-15+/t17-,19+,22+,23+,25-,27+,28-,33+/m1/s1
InChIKey NVENZSYPSZWQKH-PCWWSUDASA-N
SMILES O=C1C(=C(OC)[C@]([C@@H]1NC(=O)CO)(O)C(=O)OC)C[C@H](C[C@H](OC)[C@H](O)[C@H](/C=C(/[C@H](OC(=O)N)[C@@H](OC)/C=C\C=C(\C(=O)OC)/C)\C)C)C
Metabolite of Species Details
Streptomycesspecies AD-23-14 (NCBI:txid1571120) See: PubMed
ChEBI Ontology
Outgoing Mccrearamycin D (CHEBI:219485) is a fatty acid ester (CHEBI:35748)
IUPAC Name
methyl (1S,5S)-3-[(2R,4S,5R,6S,7E,9S,10S,11Z,13E)-9-carbamoyloxy-5-hydroxy-4,10,15-trimethoxy-2,6,8,14-tetramethyl-15-oxopentadeca-7,11,13-trienyl]-1-hydroxy-5-[(2-hydroxyacetyl)amino]-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
Manual Xref Database
78440637 ChemSpider
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