CHEBI:208056 - L681512-4

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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 L681512-4
ChEBI ID CHEBI:208056
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H82O12S
Net Charge 0
Average Mass 883.230
Monoisotopic Mass 882.55270
InChI InChI=1S/C48H82O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h32,35-38,41-43,49,52-53H,9-31H2,1-8H3,(H,54,55,56)/t32?,35-,36?,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1
InChIKey NUOVIAPJOSFRAJ-KBXBHLSFSA-N
SMILES S(=O)(=O)(O[C@@H]1C([C@H]2[C@](C3=C(C4[C@]([C@@H](C(CCC5(OC5)C(O)(C)C)C)CC4)(C)[C@H]([C@@H]3O)OC(=O)C)CC2)(C)C[C@H]1OC(=O)CCCCCCCCCCCCCCCO)(C)C)O
Metabolite of Species Details
Fusarium (NCBI:txid5506) See: PubMed
ChEBI Ontology
Outgoing L681512-4 (CHEBI:208056) is a triterpenoid (CHEBI:36615)
IUPAC Name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-11-hydroxy-17-[4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-4,4,10,13-tetramethyl-3-sulooxy-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] 16-hydroxyhexadecanoate
Manual Xref Database
8571334 ChemSpider
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