(Q105122477)

English

[(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4-[18-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

606.407295588 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₅₄O₃

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canonical SMILES

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

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isomeric SMILES

CC(=O)O[C@@H]1CC(C)=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C1

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found in taxon

Crassostrea gigas

1 reference

stated in

Structures of five new carotenoids from the oyster Crassostrea gigas

Magallana gigas

1 reference

stated in

Structures of five new carotenoids from the oyster Crassostrea gigas

Identifiers

InChI

InChI=1S/C42H54O3/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-21,37-38,44H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,30-16+,31-17+,32-20+,33-21+/t37-,38-/m1/s1

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InChIKey

IXUGRCRLPHCXHA-RHAFTXEJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IXUGRCRLPHCXHA-RHAFTXEJSA-N

(Q105122477)

[(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

Statements

Identifiers

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