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CHEBI:225653 - Trivirensol A

ChEBI IDCHEBI:225653
ChEBI NameTrivirensol A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC45H62O16
Net Charge0
Average Mass858.975
Monoisotopic Mass858.40379
SMILESCC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@@H]2[C@@H](C(C)C)CC[C@@](O)(COC(=O)/C(=C/[C@H]3C4=C(CC[C@@H]3C(C)C)COC4=O)CO)[C@H]2C(=O)O)CO)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
InChIInChI=1S/C45H62O16/c1-22(2)29-8-7-25-18-58-42(54)35(25)32(29)13-26(16-46)40(52)60-20-44(56)11-9-30(23(3)4)33(36(44)39(50)51)14-27(17-47)41(53)61-21-45(57)12-10-31(24(5)6)34-15-28(38(48)49)19-59-43(55)37(34)45/h13-15,22-24,29-34,36-37,46-47,56-57H,7-12,16-21H2,1-6H3,(H,48,49)(H,50,51)/b26-13+,27-14+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1
InChIKeyBSUKTQJHXQIJRW-UEMMTAFQSA-N
Species of MetaboliteComponentSourceComments
Trichoderma (ncbitaxon:5543) - PubMed (31625738)
ChEBI Ontology
Outgoing Relation(s)
Trivirensol A (CHEBI:225653) has functional parent pentacarboxylic acid (CHEBI:35743)
Trivirensol A (CHEBI:225653) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(5aS,6R,9S,9aS)-9-[[(E)-3-[(1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-[[(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]-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
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128434840ChemSpider