(Q104950236)

English

(1R,1'R,2'S,4'S,5'R,9'S,10'S,13'R)-4-{2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-2'-hydroxy-5',9'-dimethyl-15'-oxospiro[cyclohexane-1,14'-tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan]-3-ene-5'-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

Spiro[3-cyclohexene-1,12'-[1H-2,10a]ethanophenanthrene]-8'-carboxylic acid, 4-[2-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)ethyl]-2',3',4',4'a,4'b,5',6',7',8',8'a,9',10'-dodecahydro-10'-hydroxy-4'b,8'-dimethyl-11'-oxo-

1 reference

based on heuristic

inferred from SMILES

mass

604.4491604 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₆₀O₄

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canonical SMILES

O=C(O)C1(C)CCCC2(C)C3CCC4CC3(C(=O)C54CC=C(CCC6C(=C)CCC7C(C)(C)CCCC67C)CC5)C(O)CC12

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isomeric SMILES

C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CC[C@@]2(CC1)C(=O)[C@]13C[C@H]2CC[C@H]1[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O

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found in taxon

Xylopia frutescens

1 reference

stated in

Frutoic acid, a dimeric kaurane diterpene from Xylopia frutescens

Identifiers

InChI

InChI=1S/C40H60O4/c1-25-9-13-29-35(2,3)17-7-18-36(29,4)28(25)12-10-26-15-21-39(22-16-26)27-11-14-30-37(5)19-8-20-38(6,34(43)44)31(37)23-32(41)40(30,24-27)33(39)42/h15,27-32,41H,1,7-14,16-24H2,2-6H3,(H,43,44)/t27-,28-,29-,30+,31+,32+,36+,37+,38-,39+,40-/m1/s1

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InChIKey

BYZNBEVZWXOYJE-KIQQBUPUSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BYZNBEVZWXOYJE-KIQQBUPUSA-N

(Q104950236)

(1R,1'R,2'S,4'S,5'R,9'S,10'S,13'R)-4-{2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-2'-hydroxy-5',9'-dimethyl-15'-oxospiro[cyclohexane-1,14'-tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan]-3-ene-5'-carboxylic acid

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Identifiers

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