(Q105215254)

English

(4aS,10aR)-5-hydroxy-7-[(2S)-2-hydroxypropyl]-2,4a-dimethyl-9-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,10,10a-tetrahydrophenanthrene-1-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

5-Hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-9-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,10,10a-tetrahydrophenanthrene-1-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

(4aS,10aR)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-9-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,10,10a-tetrahydrophenanthrene-1-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

522.210111908 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₆H₃₄O₁₁

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canonical SMILES

O=C(O)C1=C(C)CCC2(C=3C(O)=C(OC4OC(CO)C(O)C(O)C4O)C(=CC3C(=O)CC12)CC(O)C)C

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isomeric SMILES

CC1=C(C(=O)O)[C@@H]2CC(=O)c3cc(C[C@H](C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3[C@@]2(C)CC1

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found in taxon

Clerodendrum bungei

1 reference

stated in

Abietane diterpenoids from Clerodendrum bungei

Identifiers

InChI

InChI=1S/C26H34O11/c1-10-4-5-26(3)14(17(10)24(34)35)8-15(29)13-7-12(6-11(2)28)23(20(31)18(13)26)37-25-22(33)21(32)19(30)16(9-27)36-25/h7,11,14,16,19,21-22,25,27-28,30-33H,4-6,8-9H2,1-3H3,(H,34,35)/t11-,14-,16+,19+,21-,22+,25-,26-/m0/s1

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InChIKey

PURXKVQXMAJBLE-TWDHTEDUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PURXKVQXMAJBLE-TWDHTEDUSA-N

(Q105215254)

(4aS,10aR)-5-hydroxy-7-[(2S)-2-hydroxypropyl]-2,4a-dimethyl-9-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,10,10a-tetrahydrophenanthrene-1-carboxylic acid

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