(Q105148943)

English

[(2R,3R,4S,5R,6S)-6-[[(1S,2R,3S,5S,6S,8R)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

[(1S,3S,5S,6R,8S)-3-{[(2S,3R,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl benzoate

1 reference

based on heuristic

inferred from SMILES

[(2R,3R,4S,5R,6S)-6-[[(2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

1 reference

based on heuristic

inferred from SMILES

[6-[[(1S,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

1 reference

based on heuristic

inferred from SMILES

[6-[[2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

584.189376464 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

2 references

based on heuristic

inferred from InChIKey

1 reference

1 reference

C₃₀H₃₂O₁₂

0 references

canonical SMILES

O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C=6C=CC=CC6)C(O)C(O)C1O)C=7C=CC=CC7

0 references

isomeric SMILES

C[C@]12C[C@]3(O)O[C@H](O1)[C@@]1(COC(=O)c4ccccc4)[C@@H]3C[C@@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O

0 references

found in taxon

Paeonia peregrina

2 references

stated in

Two acylated monoterpene glucosides from Paeonia peregina

stated in

A monoterpene glucoside from Paeonia peregrina roots

Phellodendron amurense

1 reference

stated in

Rapid identification and comparative analysis of the chemical constituents and metabolites of Phellodendri amurensis cortex and Zhibai dihuang pill by ultra-performance liquid chromatography with quadrupole TOF-MS.

Identifiers

InChI

InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20+,21+,22-,25+,26+,27-,28-,29+,30-/m1/s1

0 references

InChIKey

LATYEZNGPQKAIK-SIVVOPNTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LATYEZNGPQKAIK-SIVVOPNTSA-N

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