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CHEBI:216465 - 4-acetoxyisocochlioquinone D

ChEBI IDCHEBI:216465
ChEBI Name4-acetoxyisocochlioquinone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H47NO8S
Net Charge0
Average Mass605.794
Monoisotopic Mass605.30224
SMILESCC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)c1c(O)c2c(c3c1SCC(=O)N3)[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/C32H47NO8S/c1-9-15(2)26(39-17(4)34)16(3)21-24(36)27-22(23-28(21)42-14-20(35)33-23)25(37)29-31(7)12-10-18(30(5,6)38)40-19(31)11-13-32(29,8)41-27/h15-16,18-19,25-26,29,36-38H,9-14H2,1-8H3,(H,33,35)/t15-,16-,18+,19+,25+,26+,29+,31-,32+/m0/s1
InChIKeyQBYJVPSYYGEQTA-QNVGKOOFSA-N
Species of MetaboliteComponentSourceComments
Bipolaris zeicola (ncbitaxon:5017) - PubMed (33191735)
ChEBI Ontology
Outgoing Relation(s)
4-acetoxyisocochlioquinone D (CHEBI:216465) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2S,3R,4S)-2-[(1S,2S,14R,17R,19R,22R)-2,11-dihydroxy-19-(2-hydroxypropan-2-yl)-14,22-dimethyl-6-oxo-13,18-dioxa-8-thia-5-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-trien-10-yl]-4-methylhexan-3-yl] acetate