CHEBI:219787 - Lacunalide A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Lacunalide A
ChEBI ID CHEBI:219787
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H98O14
Net Charge 0
Average Mass 971.364
Monoisotopic Mass 970.69566
InChI InChI=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
InChIKey BBYNTJLPUWNJRX-KZAICDIGSA-N
SMILES O=C1O[C@H]([C@H]([C@H](O)CCCCC[C@H](O)C)C)CC=CCCCCCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CC=C([C@H]([C@@H]([C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](CC=C(C=C1)C)O)O)O)O)O)O)C)O)C
Metabolite of Species Details
Gynuella sunshinyii (NCBI:txid1445505) See: PubMed
ChEBI Ontology
Outgoing 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