Ketcher 07282110392D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
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    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
 17  2  1  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
  3 13  1  0     0  0
  4  3  2  0     0  0
 22  4  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  4  6  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 15  8  1  0     0  0
 10  9  2  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 21 12  1  0     0  0
 16 12  1  0     0  0
 13 21  2  0     0  0
 14 18  2  0     0  0
 18 19  1  0     0  0
M  END
> <ID>
CHEBI:17898

> <NAME>
all-trans-retinal

> <DEFINITION>
A retinal in which all four exocyclic double bonds have E- (trans-) geometry.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8814; CHEBI:22348; CHEBI:12776

> <SYNONYM>
vitamin A1 aldehyde; vitamin A aldehyde; trans-vitamin A aldehyde; trans-retinal; retinyl aldehyde; retinene 1; retinene; retinaldehyde; retinal; E-retinal; axerophthal; all-trans-vitamin A aldehyde; all-trans-retinene; all-trans-retinaldehyde; all-trans-retinal; all-trans-retinal; all-E-retinal

> <IUPAC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

> <FORMULA>
C20H28O

> <MASS>
284.443

> <MONOISOTOPIC_MASS>
284.21402

> <CHARGE>
0

> <SMILES>
[H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI>
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHIKEY>
NCYCYZXNIZJOKI-OVSJKPMPSA-N

> <CAS_REGISTRY_NUMBER>
116-31-4

> <REAXYS_REGISTRY_NUMBER>
1914183

> <CHEMIDPLUS>
116-31-4

> <KEGG_COMPOUND_ACCESSION>
C00376

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR01090002

> <METACYC_ACCESSION>
RETINAL

> <NIST_CHEMISTRY_WEBBOOK>
116-31-4

> <PDBECHEM_ACCESSION>
RET

> <WIKIPEDIA_ACCESSION>
Retinal

> <PUBMED_CITATION>
12168520; 15500295; 15686550; 15724104; 16004575; 16054134; 16128572; 17326003; 21447403; 21995425; 22162152; 22198730; 22220722; 22417174; 22428905; 22431612; 22515697; 22529810; 22559266; 22621924; 22841964; 22879987; 26568132; 28780307; 31931077; 32212312; 32371567; 32492112; 33034385; 33334878

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