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CHEBI:199177 - Cryptosporioptide B

ChEBI IDCHEBI:199177
ChEBI NameCryptosporioptide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H34O18
Net Charge0
Average Mass778.672
Monoisotopic Mass778.17451
SMILESCCC(C(=O)O)C(=O)O[C@H]1[C@@]2(C)O[C@H]2C(=O)C2=C(O)c3c(ccc(-c4ccc5c(c4O)C(O)=C4C(=O)[C@@H]6O[C@]6(C)[C@H](OC(=O)CC(=O)O)[C@]4(C)O5)c3O)O[C@]21C
InChIInChI=1S/C38H34O18/c1-6-12(31(48)49)32(50)52-34-36(3)22(28(47)30-38(34,5)56-30)26(45)20-16(54-36)10-8-14(24(20)43)13-7-9-15-19(23(13)42)25(44)21-27(46)29-37(4,55-29)33(35(21,2)53-15)51-18(41)11-17(39)40/h7-10,12,29-30,33-34,42-45H,6,11H2,1-5H3,(H,39,40)(H,48,49)/t12?,29-,30-,33+,34+,35+,36+,37-,38-/m0/s1
InChIKeyLAHOZMDSUWLRDY-JNEPIJITSA-N
Species of MetaboliteComponentSourceComments
Cryptosporiopsisspecies (ncbitaxon:1756097) - PubMed (25030552)
ChEBI Ontology
Outgoing Relation(s)
Cryptosporioptide B (CHEBI:199177) is a xanthenes (CHEBI:38835)
IUPAC Name 
2-[[(1R,12R,14R,15R)-6-[(1R,12R,14R,15R)-15-(2-carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxycarbonyl]butanoic acid