(Q105177764)

English

methyl (1S,3R,4aS,8R,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

Methyl 3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

552.184291084 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1S,3S,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

methyl (1S,3R,4aS,8R,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

methyl (1S,3S,4aS,8R,8aR)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

1 reference

based on heuristic

inferred from InChI

methyl (1S,3S,4aS,8R,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

1 reference

based on heuristic

inferred from InChI

methyl (1R,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₂O₁₃

0 references

canonical SMILES

O=C(OCC1OC(OC2OC=C(C(=O)OC)C3CC(O)OC(C)C23)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4

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isomeric SMILES

COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12

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found in taxon

Isertia haenkeana

1 reference

stated in

New Secoiridoids from Isertia haenkeana

Identifiers

InChI

InChI=1S/C26H32O13/c1-12-20-15(9-19(29)37-12)16(24(33)34-2)10-36-25(20)39-26-23(32)22(31)21(30)17(38-26)11-35-18(28)8-5-13-3-6-14(27)7-4-13/h3-8,10,12,15,17,19-23,25-27,29-32H,9,11H2,1-2H3/b8-5+/t12-,15+,17+,19+,20+,21+,22-,23+,25+,26-/m0/s1

0 references

InChIKey

NDWRAKHBGGVITC-VHJRFINPSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105177764)

methyl (1S,3R,4aS,8R,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

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