(Q104920673)

English

(1R,2S,4aS,6aR,6aR,6bR,8aR,10R,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

chemical compound

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instance of

type of chemical entity

0 references

subclass of

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

1 reference

based on heuristic

inferred from SMILES

Quinovic acid 3-O-glucoside

1 reference

based on heuristic

inferred from SMILES

mass

648.387347992 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,2R,4aS,6aR,6aR,6bR,8aS,10S,12aR,14bR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

1 reference

based on heuristic

inferred from InChI

(1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

1 reference

based on heuristic

inferred from InChI

(18R)-3beta-(beta-D-Glucopyranosyloxy)-urs-12-ene-27,28-dioic acid

1 reference

based on heuristic

inferred from InChI

(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₅₆O₁₀

0 references

canonical SMILES

O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2

0 references

isomeric SMILES

C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C

0 references

found in taxon

Nauclea diderrichii

1 reference

stated in

Secoiridoid and triterpenic acids from the stems of Nauclea diderrichii

Identifiers

InChI

InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18-,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35-,36+/m0/s1

0 references

InChIKey

AXNXSFBKZQIMPF-OKFIGZOCSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q104920673)

(1R,2S,4aS,6aR,6aR,6bR,8aR,10R,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

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