(Q104950608)

English

(1S,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

522.1737263999999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₀O₁₂

0 references

canonical SMILES

O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)C4C1CCC4(O)C

0 references

isomeric SMILES

C[C@@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]3O)[C@@H]21

0 references

found in taxon

Scutellaria albida

1 reference

stated in

Iridoids from Scutellaria albida ssp. albida

Identifiers

InChI

InChI=1S/C25H30O12/c1-25(33)9-8-14-15(22(31)32)10-35-23(18(14)25)37-24-21(30)20(29)19(28)16(36-24)11-34-17(27)7-4-12-2-5-13(26)6-3-12/h2-7,10,14,16,18-21,23-24,26,28-30,33H,8-9,11H2,1H3,(H,31,32)/b7-4+/t14-,16-,18-,19+,20+,21-,23+,24+,25-/m1/s1

0 references

InChIKey

BZOWSEVETQYSBF-BGCDVXNDSA-N

0 references

PubChem CID

162927223

1 reference

based on heuristic

inferred from InChIKey

(Q104950608)

(1S,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

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