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CHEBI:213320 - Phocoenamicin C

ChEBI IDCHEBI:213320
ChEBI NamePhocoenamicin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H75ClO19
Net Charge0
Average Mass1087.650
Monoisotopic Mass1086.45911
SMILESCC(=O)[C@](C)(O)[C@@H](O)C[C@@H]1C[C@@]23OC(=O)C(=C2O)OC(=O)[C@]2(C)C(C=C[C@@H]4[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@H](C)[C@@H](OC(=O)c7c(O)ccc(Cl)c7C)[C@H](O)[C@H]6O)[C@H]5O)[C@H](C)C[C@H](C)[C@H]42)[C@H](C)C=CC[C@]3(C)C=C1C
InChIInChI=1S/C56H75ClO19/c1-23-13-12-18-53(9)21-26(4)31(20-36(60)55(11,69)30(8)58)22-56(53)47(65)46(49(67)76-56)75-52(68)54(10)33(23)15-14-32-38(54)24(2)19-25(3)43(32)73-51-42(64)45(39(61)28(6)70-51)74-50-41(63)40(62)44(29(7)71-50)72-48(66)37-27(5)34(57)16-17-35(37)59/h12-17,21,23-25,28-29,31-33,36,38-45,50-51,59-65,69H,18-20,22H2,1-11H3/t23-,24+,25-,28-,29-,31-,32+,33?,36+,38-,39-,40-,41-,42-,43+,44-,45+,50+,51+,53-,54-,55+,56-/m1/s1
InChIKeyPDCODWPDYANHGW-POAFQKFVSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (29547589)
ChEBI Ontology
Outgoing Relation(s)
Phocoenamicin C (CHEBI:213320) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,6R,10R,14S,15S,16R,18S,19R,20R)-3-[(2S,3R)-2,3-dihydroxy-3-methyl-4-oxopentyl]-26-hydroxy-4,6,10,16,18,20-hexamethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,8,12,23(26)-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