Marvin  10130717252D          

 22 22  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3 14  1  0  0  0  0
  4  3  2  0  0  0  0
 22  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  8  7  1  0  0  0  0
 16  7  2  0  0  0  0
 15  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 17  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 21 13  1  0  0  0  0
 18 13  1  0  0  0  0
 14 21  2  0  0  0  0
M  END
> <ID>
CHEBI:15367

> <NAME>
all-trans-retinoic acid

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45376; CHEBI:8815

> <SYNONYM>
vitamin A acid; Tretin M; trans-retinoic acid; Ro 1-5488; retinoic acid; beta-Retinoic acid; all-trans-vitamin A1 acid; all-trans-vitamin A acid; all-trans-tretinoin; all-trans-retinoic acid; all-trans-beta-Retinoic acid; all-trans retinoic acid; all-(E)-retinoic acid; AGN 100335; Acide retinoique (French); 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid; 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid; 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid; (all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

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

> <INN>
tretinoinum; tretinoine; tretinoina; tretinoin

> <BRAND_NAME>
Vitinoin; Vesanoid; Veltin; Tri-luma; Stieva-A; Retisol-A; Retin-A; Renova; Refissa; Dermairol; Cordes vas; Biacna; Betarretin; Avita; Atralin; Altreno

> <FORMULA>
C20H28O2

> <MASS>
300.43512

> <MONOISOTOPIC_MASS>
300.20893

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <INCHIKEY>
SHGAZHPCJJPHSC-YCNIQYBTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2057223

> <CAS_REGISTRY_NUMBER>
302-79-4

> <REAXYS_REGISTRY_NUMBER>
2057223

> <CHEMIDPLUS>
302-79-4

> <DRUGBANK_ACCESSION>
DB00755

> <KEGG_COMPOUND_ACCESSION>
C00777

> <KEGG_DRUG_ACCESSION>
D00094

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR01090019

> <PDBECHEM_ACCESSION>
REA

> <WIKIPEDIA_ACCESSION>
Tretinoin

> <PUBMED_CITATION>
10022884; 10970886; 11073974; 11214352; 11332619; 11343416; 11437362; 11556813; 11722649; 11896294; 11904404; 12958591; 14581379; 14605492; 14627725; 14704332; 14705145; 14978018; 15194426; 15318809; 15327395; 15359008; 15376324; 15476854; 15537748; 15539337; 15675886; 15839997; 16569247; 16685080; 16688769; 16720557; 16819260; 16847436; 16920920; 17073551; 17166212; 17204142; 17447762; 18052213; 18085670; 18162363; 18183617; 18318655; 18322276; 18400206; 18404486; 18440196; 18678272; 18800767; 18819820; 18977311; 19018099; 19112091; 19144697; 19427305; 19587328; 19597529; 19814868; 19841174; 21898109; 21924320; 21993673; 22134377; 22177959; 22180426; 22244299; 22261335; 22428994; 22514600; 22532966; 22534100; 22538278; 22741806; 27759097; 29492455; 33662750; 33820492; 34050114; 34050360; 34091189; 7501014; 7704533; 7961949

$$$$