(Q105171501)

English

(1R,2R,5S,8R,9R,10R,13R,14R,15R,16R,18R)-16-hydroxy-15-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

16-Hydroxy-15-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

618.392039448 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₉H₅₄O₆

0 references

canonical SMILES

O=C(OCC1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C)C=CC6=CC=C(O)C=C6

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](COC(=O)/C=C/c6ccc(O)cc6)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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found in taxon

Paliurus hemsleyanus

1 reference

stated in

Triterpenes from Paliurus hemsleyanus

Identifiers

InChI

InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-36(5)27(32(26)39)13-14-30-37(36,6)18-17-29-35(3,4)33(42)28(38(29,30)7)22-45-31(41)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40,42H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30-,32+,33+,36+,37+,38-,39-/m0/s1

0 references

InChIKey

MSWXOBSOIDJLPM-IYXPNRLESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MSWXOBSOIDJLPM-IYXPNRLESA-N

(Q105171501)

(1R,2R,5S,8R,9R,10R,13R,14R,15R,16R,18R)-16-hydroxy-15-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid

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