(Q105112972)

English

(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

chemical compound

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instance of

type of chemical entity

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subclass of

1-[(9E,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

1 reference

based on heuristic

inferred from SMILES

1-[18-(4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

1 reference

based on heuristic

inferred from SMILES

mass

618.428424956 dalton

1 reference

1 reference

(1S,2S,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₀H₅₈O₅

0 references

canonical SMILES

OC1CC(O)(C)C(O)(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1

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isomeric SMILES

CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

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found in taxon

Rosa foetida

1 reference

stated in

Eine Neuuntersuchung der Carotinoide ausRosa foetida: Struktur von 12 neuen Carotinoiden; stereoisomere Luteoxanthine, Auroxanthine, Latoxanthine und Latochrome

Identifiers

InChI

InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t33-,34-,37+,38+,39+,40-/m0/s1

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InChIKey

IHFACKVTKFGBBA-BSCZMQJCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IHFACKVTKFGBBA-BSCZMQJCSA-N

(Q105112972)

(1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

Statements

Identifiers

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