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CHEBI:219787 - Lacunalide A

ChEBI IDCHEBI:219787
ChEBI NameLacunalide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H98O14
Net Charge0
Average Mass971.364
Monoisotopic Mass970.69566
SMILESCC1=CC[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H](C)[C@H](O)C(C)=CC[C@H](O)CCC[C@H](O)CCC[C@H](O)CCCCCCC=CC[C@@H]([C@@H](C)[C@H](O)CCCCC[C@@H](C)O)OC(=O)C=C1
InChIInChI=1S/C54H98O14/c1-37-26-29-45(59)32-46(60)33-47(61)34-48(62)35-49(63)36-51(65)41(5)54(67)38(2)28-30-44(58)23-17-22-43(57)21-16-20-42(56)19-13-9-7-6-8-10-15-25-52(68-53(66)31-27-37)40(4)50(64)24-14-11-12-18-39(3)55/h10,15,26-28,31,39-52,54-65,67H,6-9,11-14,16-25,29-30,32-36H2,1-5H3/t39-,40+,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51-,52+,54-/m1/s1
InChIKeyBBYNTJLPUWNJRX-KZAICDIGSA-N
Species of MetaboliteComponentSourceComments
Gynuella sunshinyii (ncbitaxon:1445505) - PubMed (30025185)
ChEBI Ontology
Outgoing Relation(s)
Lacunalide A (CHEBI:219787) is a macrolide (CHEBI:25106)
IUPAC Name 
(8S,10R,12S,14R,16S,18R,19R,20S,24R,28R,32R,42S)-42-[(2S,3R,9R)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19,21-trimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one