(Q104970537)

English

(2E)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexylidene]propanal

chemical compound

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type of chemical entity

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subclass of

2-[4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dien-1-yl]cyclohexylidene]propanal

1 reference

based on heuristic

inferred from SMILES

2-[(1Z)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dien-1-yl]cyclohexylidene]propanal

1 reference

based on heuristic

inferred from SMILES

mass

486.37091008 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2Z)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3E,5E)-4-methyl-6-[(1S,5R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexylidene]propanal

1 reference

1 reference

C₃₁H₅₀O₄

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canonical SMILES

O=CC(=C1CCC(O)(C)C(CO)(CCC=C(C=CC2C(=CCC(C)C2(C)C)C)C)C1CCCO)C

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isomeric SMILES

CC1=CC[C@H](C)C(C)(C)[C@@H]1/C=C/C(C)=C/CC[C@@]1(CO)[C@H](CCCO)/C(=C(\C)C=O)CC[C@]1(C)O

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found in taxon

Iris x germanica

1 reference

stated in

New piscicidal triterpenes from Iris germanica.

Identifiers

InChI

InChI=1S/C31H50O4/c1-22(12-15-27-23(2)13-14-25(4)29(27,5)6)10-8-17-31(21-34)28(11-9-19-32)26(24(3)20-33)16-18-30(31,7)35/h10,12-13,15,20,25,27-28,32,34-35H,8-9,11,14,16-19,21H2,1-7H3/b15-12+,22-10+,26-24+/t25-,27+,28+,30-,31+/m0/s1

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InChIKey

CUWJDZXEDIUEEW-OTLNGPFXSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

CUWJDZXEDIUEEW-OTLNGPFXSA-N

1 reference

(Q104970537)

(2E)-2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexylidene]propanal

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