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CHEBI:219762 - Nectripenoid A

Default Structure
ChEBI IDCHEBI:219762
ChEBI NameNectripenoid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H39NO6S
Net Charge0
Average Mass529.699
Monoisotopic Mass529.24981
SMILESCC=C(C)C(=O)[C@@H](C)c1c(O)c2c(c3ncsc13)[C@@H](O)[C@@H]1[C@@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC[C@@]1(C)O2
InChIInChI=1S/C29H39NO6S/c1-8-14(2)21(31)15(3)18-22(32)24-19(20-25(18)37-13-30-20)23(33)26-28(6)11-9-16(27(4,5)34)35-17(28)10-12-29(26,7)36-24/h8,13,15-17,23,26,32-34H,9-12H2,1-7H3/t15-,16+,17+,23+,26+,28-,29+/m0/s1
InChIKeyPCXYNPZFXNAMHW-LWOFVPAZSA-N
Species of MetaboliteComponentSourceComments
Nectria (ncbitaxon:5133) - PubMed (29797385)
ChEBI Ontology
Outgoing Relation(s)
Nectripenoid A (CHEBI:219762) is a xanthenes (CHEBI:38835)
IUPAC Name 
(2S)-2-[(1S,2S,13R,16R,18R,21R)-2,10-dihydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3,5,8,10-tetraen-9-yl]-4-methylhex-4-en-3-one