Mrv0541 04251413392D          

 21 21  0  0  0  0            999 V2000
    0.3534  -14.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534  -15.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823  -14.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823  -15.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679  -15.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679  -14.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803  -13.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967  -14.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402  -14.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401  -15.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691  -17.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546  -16.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554  -13.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257  -14.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257  -13.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112  -14.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967  -15.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7835  -18.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  8  1  0  0  0  0
  4  3  2  0  0  0  0
 20  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
 16  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8 19  2  0  0  0  0
 17  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 14 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:78273

> <NAME>
9-cis-retinal

> <DEFINITION>
A retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.

> <STAR>
3

> <SYNONYM>
isoretinene A; 9-cis-vitamin A aldehyde; 9-cis-retinaldehyde; 9-cis-retinal; 9-cis-7,11,13-trans-retinal; 9-cis-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal; 9-C-retinal; (9cis)-retinal; (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal

> <IUPAC_NAME>
9-cis-retinal

> <FORMULA>
C20H28O

> <MASS>
284.43570

> <MONOISOTOPIC_MASS>
284.21402

> <CHARGE>
0

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

> <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-MKOSUFFBSA-N

> <CAS_REGISTRY_NUMBER>
514-85-2

> <REAXYS_REGISTRY_NUMBER>
1914180

> <CHEMIDPLUS>
514-85-2

> <KEGG_COMPOUND_ACCESSION>
C16681

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR01090017

> <METACYC_ACCESSION>
CPD-13536

> <NIST_CHEMISTRY_WEBBOOK>
514-85-2

> <PUBMED_CITATION>
10064560; 10389637; 11882655; 17003450; 20837787; 22090313; 4750425

$$$$