(Q105372142)

English

methyl (3R,4R,4aR)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate

chemical compound

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type of chemical entity

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subclass of

methyl 1,4,8-trihydroxy-3-methyl-9-oxo-7-{7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl}-3,4-dihydro-2H-xanthene-4a-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

624.147905576 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (3S,4R,4aR)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₁H₂₈O₁₄

0 references

canonical SMILES

O=C1C=2C(O)=C(C=CC2OC3(C(=O)OC)C1=C(O)CC(C)C3O)C4=CC=C5OC67C(=O)OC(CC(C)C6O)C7(O)C(=O)C5=C4O

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isomeric SMILES

COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)[C@@]4(O)[C@@H]6C[C@H](C)[C@H](O)[C@@]4(O5)C(=O)O6)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2O

0 references

found in taxon

Claviceps purpurea

1 reference

stated in

[Ergochrome, an unusual complete group of dimer dyes from Claviceps purpurea (1)]

Identifiers

InChI

InChI=1S/C31H28O14/c1-10-8-14(32)20-23(35)18-15(44-29(20,24(10)36)27(39)42-3)6-4-12(21(18)33)13-5-7-16-19(22(13)34)26(38)30(41)17-9-11(2)25(37)31(30,45-16)28(40)43-17/h4-7,10-11,17,24-25,32-34,36-37,41H,8-9H2,1-3H3/t10-,11+,17+,24-,25+,29-,30+,31-/m1/s1

(Q105372142)

methyl (3R,4R,4aR)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate

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