(Q105213712)

English

2-[(1S,2S,3S,5S)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-3-hydroxy-5-[(3S,4E,6E,8R,9Z,12S)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]cyclohexa-2,4-dien-1-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-[2,3-Dihydroxy-5-(hydroxymethyl)cyclohexyl]-3-hydroxy-5-(3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl)cyclohexa-2,4-dien-1-one

1 reference

based on heuristic

inferred from SMILES

mass

586.423339576 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₈O₆

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canonical SMILES

O=C1C(=C(O)C=C(C1)C(C)(C)C(O)C=CC(=CC(C=C(C)CC(C)CCCCCC)C)C)C2CC(CO)CC(O)C2O

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isomeric SMILES

CCCCCC[C@H](C)C/C(C)=C\[C@@H](C)/C=C(C)/C=C/[C@H](O)C(C)(C)C1=CC(O)=C([C@@H]2C[C@H](CO)C[C@H](O)[C@H]2O)C(=O)C1

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found in taxon

Verticillium dahliae

1 reference

stated in

Novel neofusapyrones isolated from Verticillium dahliae as potent antifungal substances.

Identifiers

InChI

InChI=1S/C36H58O6/c1-8-9-10-11-12-23(2)15-25(4)17-26(5)16-24(3)13-14-33(41)36(6,7)28-20-30(38)34(31(39)21-28)29-18-27(22-37)19-32(40)35(29)42/h13-14,16-17,20,23,26-27,29,32-33,35,37-38,40-42H,8-12,15,18-19,21-22H2,1-7H3/b14-13+,24-16+,25-17-/t23-,26-,27-,29-,32-,33-,35-/m0/s1

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InChIKey

PRHIACFYZZNXKF-ZNXXKTROSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PRHIACFYZZNXKF-ZNXXKTROSA-N

(Q105213712)

2-[(1S,2S,3S,5S)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-3-hydroxy-5-[(3S,4E,6E,8R,9Z,12S)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]cyclohexa-2,4-dien-1-one

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