(Q104938067)

English

(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

chemical compound

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type of chemical entity

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subclass of

6-hydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

1 reference

based on heuristic

inferred from SMILES

2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

528.345089256 dalton

1 reference

1 reference

C₃₂H₄₈O₆

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canonical SMILES

O=C(O)C(CCC(=C)C(O)(C)C)C1C(O)CC2(C3=CCC(C(=C)C)C(C3=CCC12C)(C)CCC(=O)OC)C

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isomeric SMILES

C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](CCC(=C)C(C)(C)O)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC

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found in taxon

Wolfiporia cocos

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stated in

Triterpenes of Poria cocos

Macrohyporia cocos

1 reference

stated in

Triterpenes of Poria cocos

Identifiers

InChI

InChI=1S/C32H48O6/c1-19(2)22-12-13-24-23(30(22,6)16-15-26(34)38-9)14-17-31(7)27(25(33)18-32(24,31)8)21(28(35)36)11-10-20(3)29(4,5)37/h13-14,21-22,25,27,33,37H,1,3,10-12,15-18H2,2,4-9H3,(H,35,36)/t21-,22-,25+,27-,30-,31+,32-/m0/s1

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InChIKey

BLNBMYVNDVNBFI-RGRKFTBKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BLNBMYVNDVNBFI-RGRKFTBKSA-N

(Q104938067)

(2S)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoic acid

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