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CHEBI:213314 - Phocoenamicin B

ChEBI IDCHEBI:213314
ChEBI NamePhocoenamicin B
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(=C(O)[C@]4(C)C(C=C[C@@H]5[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@H](C)[C@@H](OC(=O)c8c(O)ccc(Cl)c8C)[C@H](O)[C@H]7O)[C@H]6O)[C@H](C)C[C@H](C)[C@H]54)[C@H](C)C=CC[C@]2(C)C=C1CO)C3=O
InChIInChI=1S/C56H75ClO19/c1-23-12-11-17-53(8)20-31(22-58)30(19-36(61)55(10,70)29(7)59)21-56(53)48(67)38(50(69)76-56)47(66)54(9)33(23)14-13-32-39(54)24(2)18-25(3)44(32)74-52-43(65)46(40(62)27(5)71-52)75-51-42(64)41(63)45(28(6)72-51)73-49(68)37-26(4)34(57)15-16-35(37)60/h11-16,20,23-25,27-28,30,32-33,36,39-46,51-52,58,60-66,70H,17-19,21-22H2,1-10H3/t23-,24+,25-,27-,28-,30-,32+,33?,36+,39-,40-,41-,42-,43-,44+,45-,46+,51+,52+,53-,54-,55+,56-/m1/s1
InChIKeyPUHBXPNMGJNARB-OYAFMLSPSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (29547589)
ChEBI Ontology
Outgoing Relation(s)
Phocoenamicin B (CHEBI:213314) is a sesterterpenoid (CHEBI:26660)
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]-21-hydroxy-4-(hydroxymethyl)-6,10,16,18,20-pentamethyl-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