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CHEBI:208447 - Phocoenamicin

ChEBI IDCHEBI:208447
ChEBI NamePhocoenamicin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H75ClO18
Net Charge0
Average Mass1071.651
Monoisotopic Mass1070.46419
SMILESCC(=O)[C@](C)(O)[C@@H](O)C[C@@H]1C[C@]23OC(=O)C(=C(O)[C@@]4(C)[C@H]5[C@H](C=C[C@H]4[C@H](C)/C=C/C[C@]2(C)C=C1C)[C@@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](OC(=O)c4c(O)ccc(Cl)c4C)[C@H](O)[C@H]2O)[C@H]1O)[C@H](C)C[C@@H]5C)C3=O
InChIInChI=1S/C56H75ClO18/c1-23-13-12-18-53(9)21-26(4)31(20-36(60)55(11,69)30(8)58)22-56(53)48(66)38(50(68)75-56)47(65)54(10)33(23)15-14-32-39(54)24(2)19-25(3)44(32)73-52-43(64)46(40(61)28(6)70-52)74-51-42(63)41(62)45(29(7)71-51)72-49(67)37-27(5)34(57)16-17-35(37)59/h12-17,21,23-25,28-29,31-33,36,39-46,51-52,59-65,69H,18-20,22H2,1-11H3/b13-12+,47-38?/t23-,24+,25-,28-,29-,31-,32+,33+,36+,39-,40-,41-,42-,43-,44+,45-,46+,51-,52-,53-,54-,55+,56-/m1/s1
InChIKeyFVWYWIXJEBEYJF-GIIASWOGSA-N
Species of MetaboliteComponentSourceComments
Micromonosporaspecies (ncbitaxon:1876) - PubMed (29043783)
ChEBI Ontology
Outgoing Relation(s)
Phocoenamicin (CHEBI:208447) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
[(2R,3S,4R,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,6R,8E,10R,11S,14S,15S,16R,18S,19R,20R)-3-[(2S,3R)-2,3-dihydroxy-3-methyl-4-oxopentyl]-21-hydroxy-4,6,10,16,18,20-hexamethyl-23,25-dioxo-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraen-15-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-chloro-6-hydroxy-2-methylbenzoate