Standard Compound Records

Database Entry: cq_00331

2D-Structure

3D-Structure

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Basic Information

Name:Retinol;all-trans-Retinol;Vitamin A;Vitamin A1
Synonyms:Retinol;all-trans-Retinol;Vitamin A;Vitamin A1;11103-57-4;68-26-8;C00473;3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol;HMDB00305;HMDB01071;;(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol;b-Retinol;trans-retinol;3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-2,4,6,8-tetraen-1-ol
Molecular Weight:286.4516
Formula:C20H30O
CAS:68-26-8;11103-57-4;68-26-8 11103-57-4
Isomeric SMILES:CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\CO)\C)\C
Canonical SMILES:CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
InChI:InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Experimental Water Solubility:
Predicted Water Solubility:0.000671 mg/mL [MEYLAN,WM et al. (1996)]; 0.00735 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):5.68 [BIOBYTE (1995)]
Predicted LogP(octanol-water):6.38 [Predicted by ALOGPS]; 4.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00473
PubChem SID:3756
PubChem CID:445354
ChemIDplus:
CHEBI:17336
HMDB:|HMDB00305||HMDB01071|
PDB Component ID:|RTL|
MetaCyc ID:|RETINOL|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00305||

HMDB_PREDICTED_HNMR: HMDB00305 ||

HMDB_PREDICTED_CNMR: HMDB00305 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2503449,51,29,30141440.1N_AN_AN_A
2C2493350,48,27,287718.8N_AN_AN_A
3C2483249,41,25,26101033.3N_AN_AN_A
4C4412648,44,401818132.0N_AN_AN_A
5C1442941,14,15,163317.6N_AN_AN_A
6C4402541,36,511919138.0N_AN_AN_A
7C3362140,35,61212135.0N_AN_AN_A
8C3352036,38,51111135.0N_AN_AN_A
9C4382335,42,331616136.5N_AN_AN_A
10C1422738,8,9,101116.8N_AN_AN_A
11C3331838,32,388128.0N_AN_AN_A
12C3321733,34,266130.5N_AN_AN_A
13C3341932,39,499135.0N_AN_AN_A
14C4392434,43,371717134.5N_AN_AN_A
15C1432839,11,12,132216.7N_AN_AN_A
16C3372239,47,71313129.0N_AN_AN_A
17C2473137,31,23,24151559.0N_AN_AN_A
18O311647,12121N_AN_AN_AN_A
19C4513550,40,45,46202034.4N_AN_AN_A
20C1453051,17,18,194428.0N_AN_AN_A
21C1463051,20,21,225428.0N_AN_AN_A
22H291550N_AN_A1.57N_AN_AN_A
23H301550N_AN_A1.57N_AN_AN_A
24H271449N_AN_A1.65N_AN_AN_A
25H281449N_AN_A1.65N_AN_AN_A
26H251348N_AN_A1.96N_AN_AN_A
27H261348N_AN_A1.96N_AN_AN_A
28H141044N_AN_A1.71N_AN_AN_A
29H151044N_AN_A1.71N_AN_AN_A
30H161044N_AN_A1.71N_AN_AN_A
31H8842N_AN_A1.71N_AN_AN_A
32H9842N_AN_A1.71N_AN_AN_A
33H10842N_AN_A1.71N_AN_AN_A
34H11943N_AN_A1.71N_AN_AN_A
35H12943N_AN_A1.71N_AN_AN_A
36H13943N_AN_A1.71N_AN_AN_A
37H231247N_AN_A4.2N_AN_AN_A
38H241247N_AN_A4.2N_AN_AN_A
39H171145N_AN_A1.21N_AN_AN_A
40H181145N_AN_A1.21N_AN_AN_A
41H191145N_AN_A1.21N_AN_AN_A
42H201146N_AN_A1.21N_AN_AN_A
43H211146N_AN_A1.21N_AN_AN_A
44H221146N_AN_A1.21N_AN_AN_A
45H6636N_AN_A6.51N_AN_AN_A
46H5535N_AN_A6.51N_AN_AN_A
47H3333N_AN_A6.23N_AN_AN_A
48H2232N_AN_A6.51N_AN_AN_A
49H4434N_AN_A6.51N_AN_AN_A
50H7737N_AN_A5.635N_AN_AN_A
51H1131N_AN_A5.56N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00305||

C12N14 Mass data:286.229665585
C13N14 Mass data:306.296762341
C12N15 Mass data:286.229665585
C13N15 Mass data:306.296762341

Miscellanea

Order_Status:DONE
Organism:dtni; hsa; map; mmu; bta; cff; ko; ptr; xla; xtr; cfa; gga
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_00614||cq_20258|
Comments: