Standard Compound Records

Database Entry: cq_00524

2D-Structure

3D-Structure

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Basic Information

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-cyclohe;en-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
Synonyms: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-cyclohe;en-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;13497-05-7;15-Apo-beta-caroten-15-oic acid;2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-;3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid;3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid;302-79-4;4-09-00-02387 (Beilstein Handbook Reference);56573-65-0;7005-78-9;A-Acido (Argentina);A-Vitaminsyre [Denmark];Aberel;Aberela [Norway];Acid A Vit (Belgium, Netherlands);Acnavit [Denmark];Airol;Aknefug;Aknoten;Alltrans-retinoic acid;Avitoin [Norway];BRN 2057223;CCRIS 3294;Cordes VAS [Germany];Cordes vas;DRG-0147;Dermairol;EINECS 206-129-0;Effederm;Effederm [France];Epi-aberel;Eudyna;HSDB 2169;NSC-122758;Retin-A;Retinoic acid, all-trans-;TRETINOIN;Tretinoin [USAN:BAN:INN];Tretinoina [INN-Spanish];Tretinoine [INN-French];Tretinoino [INN-Spanish];Tretinoinum [INN-Latin];Vesanoid;Vitamin A acid, all-trans-;Vitamin A1 acid, all-trans-;Vitamin a acid, trans-;beta-RA;3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid;(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
Molecular Weight:300.43512
Formula:C20H28O2
CAS:13497-05-7;302-79-4;56573-65-0;7005-78-9
Isomeric SMILES:CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Canonical SMILES:CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
InChI:InChI=1/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+
Experimental Water Solubility:
Predicted Water Solubility:0.126 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.85 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00777
PubChem SID:152537
PubChem CID:5538
ChemIDplus:000302794
CHEBI:15367
HMDB:|HMDB02369||HMDB06219|
PDB Component ID:|REA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|retinoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00585 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1443041,14,15,163317.6N_AN_AN_A
2C4412744,40,471717132.0N_AN_AN_A
3C4402641,50,351818138.0N_AN_AN_A
4C4503540,49,45,46202034.4N_AN_AN_A
5C2493450,48,27,28131340.1N_AN_AN_A
6C2483349,47,25,267718.8N_AN_AN_A
7C2473241,48,23,24101033.3N_AN_AN_A
8C1453150,17,18,194428.0N_AN_AN_A
9C1463150,20,21,225428.0N_AN_AN_A
10C3352140,34,61212135.0N_AN_AN_A
11C3342035,38,51111135.0N_AN_AN_A
12C4382434,32,421515136.5N_AN_AN_A
13C3321838,31,388128.0N_AN_AN_A
14C3311732,33,266130.5N_AN_AN_A
15C3331931,39,499135.0N_AN_AN_A
16C4392533,36,431616153.5N_AN_AN_A
17C3362239,37,71414116.0N_AN_AN_A
18C4372336,29,301919170.5N_AN_AN_A
19O2915372121N_AN_AN_AN_A
20O301637,12221N_AN_AN_AN_A
21C1432939,11,12,132216.1N_AN_AN_A
22C1422838,8,9,101116.8N_AN_AN_A
23H141044N_AN_A1.71N_AN_AN_A
24H151044N_AN_A1.71N_AN_AN_A
25H161044N_AN_A1.71N_AN_AN_A
26H271449N_AN_A1.57N_AN_AN_A
27H281449N_AN_A1.57N_AN_AN_A
28H251348N_AN_A1.65N_AN_AN_A
29H261348N_AN_A1.65N_AN_AN_A
30H231247N_AN_A1.96N_AN_AN_A
31H241247N_AN_A1.96N_AN_AN_A
32H171145N_AN_A1.21N_AN_AN_A
33H181145N_AN_A1.21N_AN_AN_A
34H191145N_AN_A1.21N_AN_AN_A
35H201146N_AN_A1.21N_AN_AN_A
36H211146N_AN_A1.21N_AN_AN_A
37H221146N_AN_A1.21N_AN_AN_A
38H11943N_AN_A1.71N_AN_AN_A
39H12943N_AN_A1.71N_AN_AN_A
40H13943N_AN_A1.71N_AN_AN_A
41H8842N_AN_A1.71N_AN_AN_A
42H9842N_AN_A1.71N_AN_AN_A
43H10842N_AN_A1.71N_AN_AN_A
44H6635N_AN_A6.51N_AN_AN_A
45H5534N_AN_A6.51N_AN_AN_A
46H3332N_AN_A6.23N_AN_AN_A
47H2231N_AN_A6.51N_AN_AN_A
48H4433N_AN_A6.51N_AN_AN_A
49H7736N_AN_A5.79N_AN_AN_A
50H1130N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:300.208930143
C13N14 Mass data:320.276026899
C12N15 Mass data:300.208930143
C13N15 Mass data:320.276026899

Miscellanea

Order_Status:DONE
Organism:dre; hsa; map; mmu; rno; ko; ptr; xla; bta; cfa; gga; ssc
Location:Fridge C UW Box 1 H4
Isomer:
Salt:
Data Source:kegg;pdb;hmdb
Similar Structure:|cq_17115|
Comments: