KEGG   COMPOUND: C00777Help
Entry
C00777                      Compound                               

Name
Retinoate;
Retinoic acid;
Vitamin A acid;
all-trans-Retinoate;
Acide retinoique (French) (DSL);
Tretinoine (French) (EINECS);
3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL);
(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid;
beta-Retinoic acid;
AGN 100335;
all-(E)-Retinoic acid;
all-trans-beta-Retinoic acid;
all-trans-Retinoic acid;
all-trans-Tretinoin;
all-trans-Vitamin A acid;
Ro 1-5488;
trans-Retinoic acid;
Tretin M;
all-trans-Vitamin A1 acid
Formula
C20H28O2
Exact mass
300.2089
Mol weight
300.4351
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Reaction
Pathway
Retinol metabolism
Metabolic pathways
Intestinal immune network for IgA production
Pathways in cancer
Small cell lung cancer
Non-small cell lung cancer
Enzyme
1.2.1.36        1.2.3.1         1.14.13.-       1.14.14.1       
1.14.15.3       2.4.1.17
Brite
Lipids [BR:br08002]
 PR  Prenol Lipids
  PR01 Isoprenoids
   PR0109 Retinoids
    C00777  Retinoate
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D10 ANTI-ACNE PREPARATIONS
   D10A ANTI-ACNE PREPARATIONS FOR TOPICAL USE
    D10AD Retinoids for topical use in acne
     D10AD01 Tretinoin
      D00094  Tretinoin (JAN/USP/INN)
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX14 Tretinoin
      D00094  Tretinoin (JAN/USP/INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Retinoids
   Tretinoin
    D00094  Tretinoin (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D00094  Tretinoin (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Retinoic acid receptor (RAR)
    retinoic acid receptor
     Tretinoin
      D00094  Tretinoin (JAN/USP/INN)
Antineoplastics [BR:br08308]
 Molecularly targeted agents
  Retinoic acid receptor expression modification
   Tretinoin
    D00094  Tretinoin (JAN/USP/INN)
BRITE hierarchy
Other DBs
CAS: 
302-79-4
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        22
            1   C2y C    17.3247  -15.7429
            2   C1z C    17.3247  -17.1420
            3   C2y C    16.1099  -15.0496
            4   C2b C    18.5202  -15.0434
            5   C1x C    16.1099  -17.8480
            6   C1a C    17.8603  -18.7470
            7   C1a C    18.6474  -17.4919
            8   C1x C    14.9143  -15.7429
            9   C1a C    16.1035  -13.6632
            10  C2b C    19.7224  -15.7366
            11  C1x C    14.9143  -17.1420
            12  C2c C    20.9178  -15.0369
            13  C2b C    22.1136  -15.7302
            14  C1a C    20.9116  -13.6570
            15  C2b C    23.3093  -15.0306
            16  C2b C    24.5112  -15.7175
            17  C2c C    25.7069  -15.0244
            18  C2b C    26.9089  -15.7112
            19  C1a C    25.7005  -13.6442
            20  C6a C    28.1046  -15.0179
            21  O6a O    29.3002  -15.7112
            22  O6a O    28.0918  -13.6378
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 2
            22    8  11 1

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