(Q104944538)

English

[(1S,4aS,7S,7aS)-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[4-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

608.268020708 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,4aR,7R,7aR)-4-[[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₄O₁₅

0 references

canonical SMILES

O=C(OC1OC=C(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C4CCC(CO)C14)CC(C)C

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isomeric SMILES

CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]2CC[C@H](CO)[C@@H]12

0 references

found in taxon

Penstemon confertus

1 reference

stated in

Iridoid glycosides from Penstemon confertus

Identifiers

InChI

InChI=1S/C27H44O15/c1-11(2)5-17(31)41-25-18-12(6-28)3-4-14(18)13(9-37-25)10-38-26-23(36)21(34)24(16(8-30)40-26)42-27-22(35)20(33)19(32)15(7-29)39-27/h9,11-12,14-16,18-30,32-36H,3-8,10H2,1-2H3/t12-,14-,15-,16-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1

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InChIKey

BQSALWKNICBNHF-OHYFXBBNSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BQSALWKNICBNHF-OHYFXBBNSA-N

(Q104944538)

[(1S,4aS,7S,7aS)-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

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