CHEBI:203477 - Roselipin 2A

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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 Roselipin 2A
ChEBI ID CHEBI:203477
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H74O15
Net Charge 0
Average Mass 819.039
Monoisotopic Mass 818.50277
InChI InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21-,22-,23-,26-,27-,28-,31+,32+,33+,34-,35+,36+,37+,38-,39-,40+,42-/m0/s1
InChIKey NCIXLNTUPVOTSJ-UTVSEKIBSA-N
SMILES O=C(OC[C@@H](O)[C@H](O)[C@H](O)CO)/C(=C/[C@@H]([C@H](O)/C(=C/[C@@H]([C@H](O)/C(=C/[C@@H]([C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)COC(=O)C)[C@H](C[C@H](C[C@H](CC)C)C)C)C)/C)C)/C)C)/C
Metabolite of Species Details
Gliocladium (NCBI:txid62887) See: PubMed
ChEBI Ontology
Outgoing Roselipin 2A (CHEBI:203477) is a sesterterpenoid (CHEBI:26660)
IUPAC Name
[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
Manual Xref Database
8685050 ChemSpider
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