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CHEBI:225658 - Trivirensol B

ChEBI IDCHEBI:225658
ChEBI NameTrivirensol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H60O15
Net Charge0
Average Mass840.960
Monoisotopic Mass840.39322
SMILESCC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@@H](C(C)C)CC[C@@](O)(COC(=O)/C(=C/[C@H]4C5=C(CC[C@@H]4C(C)C)COC5=O)CO)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
InChIInChI=1S/C45H60O15/c1-22(2)29-8-7-25-17-56-41(51)35(25)32(29)13-26(16-46)39(49)59-20-44(54)12-10-31(24(5)6)34-15-28(19-58-43(53)37(34)44)40(50)60-21-45(55)11-9-30(23(3)4)33-14-27(38(47)48)18-57-42(52)36(33)45/h13-15,22-24,29-34,36-37,46,54-55H,7-12,16-21H2,1-6H3,(H,47,48)/b26-13+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1
InChIKeyYWJHSQZZKWLTCN-FEQABAOJSA-N
Species of MetaboliteComponentSourceComments
Trichoderma (ncbitaxon:5543) - PubMed (31625738)
ChEBI Ontology
Outgoing Relation(s)
Trivirensol B (CHEBI:225658) has functional parent pentacarboxylic acid (CHEBI:35743)
Trivirensol B (CHEBI:225658) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzouran-4-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid