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CHEBI:216471 - 4-acetoxy-31alpha-methoxy-isocochlioquinone D

ChEBI IDCHEBI:216471
ChEBI Name4-acetoxy-31alpha-methoxy-isocochlioquinone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H49NO9S
Net Charge0
Average Mass635.820
Monoisotopic Mass635.31280
SMILESCC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)c1c(O)c2c(c3c1S[C@@H](OC)C(=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/C33H49NO9S/c1-10-15(2)25(41-17(4)35)16(3)20-23(36)26-21(22-27(20)44-30(40-9)29(38)34-22)24(37)28-32(7)13-11-18(31(5,6)39)42-19(32)12-14-33(28,8)43-26/h15-16,18-19,24-25,28,30,36-37,39H,10-14H2,1-9H3,(H,34,38)/t15-,16-,18+,19+,24+,25+,28+,30+,32-,33+/m0/s1
InChIKeyIWMGRBCRFAKHBP-PQVOUMCUSA-N
Species of MetaboliteComponentSourceComments
Bipolaris zeicola (ncbitaxon:5017) - PubMed (33191735)
ChEBI Ontology
Outgoing Relation(s)
4-acetoxy-31alpha-methoxy-isocochlioquinone D (CHEBI:216471) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2S,3R,4S)-2-[(1S,2S,7R,14R,17R,19R,22R)-2,11-dihydroxy-19-(2-hydroxypropan-2-yl)-7-methoxy-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