(Q104392927)

English

(6E)-5-hydroxy-6-[hydroxy(phenyl)methylidene]-4-{[(1R,2S,5S)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclopentyl]methyl}-2,2-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

518.303224444 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₂O₅

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canonical SMILES

O=C1C(=C(O)C=2C=CC=CC2)C(O)=C(C(=O)C1(CC=C(C)C)CC=C(C)C)CC3C(C(=C)C)CCC3(O)C

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isomeric SMILES

C=C(C)[C@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)/C(=C(\O)c2ccccc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O

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found in taxon

Hypericum calycinum

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stated in

Attractive and defensive functions of the ultraviolet pigments of a flower (Hypericum calycinum).

stated in

New Cell Growth-Inhibitory Cyclohexadienone Derivatives fromHypericum calycinum L.

Hypericum ascyron

1 reference

stated in

Tomoeones A-H, cytotoxic phloroglucinol derivatives from Hypericum ascyron

Identifiers

InChI

InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,26-,32+/m1/s1

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InChIKey

XMVYTWVWYJLUHK-LHHMKPCHSA-N

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1 reference

17 September 2022

inferred from InChIKey

ChEBI ID

229919

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,26-,32+/m1/s1

1 reference

1 reference

matched by identifier from

InChIKey

XMVYTWVWYJLUHK-LHHMKPCHSA-N

(Q104392927)

(6E)-5-hydroxy-6-[hydroxy(phenyl)methylidene]-4-{[(1R,2S,5S)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclopentyl]methyl}-2,2-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione

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