Standard Compound Records

Database Entry: cq_01587

2D-Structure

3D-Structure

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Basic Information

Name:Retinyl palmitate;Vitamin A palmitate;all-trans-Retinyl palmitate;Retinol palmitate
Synonyms:Retinyl palmitate;Vitamin A palmitate;all-trans-Retinyl palmitate;Retinol palmitate;79-81-2;C02588;palmitic acid [3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester;[3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate;Aquapalm;Aquasol A;Arovit;Axerophthol palmitate;Dispatabs Tabs;Ester found in fish liver oils;Lutavit A 500 Plus;Myvak;Myvax;Optovit A;Optovit-A;Retinyl hexadecanoate;Retinyl palmitic acid;Testavol S;Vitazyme A;all-trans-Retinol palmitate;all-trans-Vitamin A palmitate;trans-Retinol palmitate;trans-Retinyl palmitate;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] hexadecanoate
Molecular Weight:524.8604
Formula:C36H60O2
CAS:79-81-2
Isomeric SMILES:CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C
Canonical SMILES:CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
InChI:InChI=1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+
Experimental Water Solubility:
Predicted Water Solubility:2.84e-14 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 8.18e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):10.12 [Predicted by ALOGPS]; 11.272 [Predicted by PubChem via XLOGP]; 15.51 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02588
PubChem SID:5580
PubChem CID:5280531
ChemIDplus:
CHEBI:17616
HMDB:|HMDB03648|
PDB Component ID:
MetaCyc ID:|CPD-523|
UM-BBD ID:
BMRB ID:|retinyl_palmitate|

NMR related

MMCD Experimental_NMR: expnmr_00525 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1784798,19,20,215528.0N_AN_AN_A
2C4986678,72,97,79363634.4N_AN_AN_A
3C4724198,73,673434138.0N_AN_AN_A
4C4734272,82,763333132.0N_AN_AN_A
5C2825073,85,29,30242433.3N_AN_AN_A
6C2855382,97,35,36212118.8N_AN_AN_A
7C2976598,85,59,60292940.1N_AN_AN_A
8C1764573,13,14,154417.6N_AN_AN_A
9C3673672,65,52727135.0N_AN_AN_A
10C3653467,70,32626135.0N_AN_AN_A
11C4703965,64,743131136.5N_AN_AN_A
12C3643370,63,22222128.0N_AN_AN_A
13C3633264,66,12020130.5N_AN_AN_A
14C3663563,71,42323135.0N_AN_AN_A
15C4714066,68,753232134.5N_AN_AN_A
16C3683771,80,62828129.0N_AN_AN_A
17C2804868,62,25,26303060.8N_AN_AN_A
18O623180,693838N_AN_AN_AN_A
19C4693862,61,813535173.0N_AN_AN_A
20O6130693737N_AN_AN_AN_A
21C2814969,84,27,28252534.0N_AN_AN_A
22C2845281,87,33,34191925.0N_AN_AN_A
23C2875584,89,39,40181829.0N_AN_AN_A
24C2895787,91,43,44171729.3N_AN_AN_A
25C2915989,93,47,48161629.6N_AN_AN_A
26C2936191,95,51,52151529.6N_AN_AN_A
27C2956393,96,55,56141429.6N_AN_AN_A
28C2966495,94,57,58131329.6N_AN_AN_A
29C2946296,92,53,54121229.6N_AN_AN_A
30C2926094,90,49,50111129.6N_AN_AN_A
31C2905892,88,45,46101029.6N_AN_AN_A
32C2885690,86,41,429929.3N_AN_AN_A
33C2865488,83,37,388831.8N_AN_AN_A
34C2835186,77,31,327722.7N_AN_AN_A
35C1774683,16,17,181114.1N_AN_AN_A
36C1754471,10,11,123316.4N_AN_AN_A
37C1744370,7,8,92216.8N_AN_AN_A
38C1794798,22,23,246528.0N_AN_AN_A
39H191178N_AN_A1.21N_AN_AN_A
40H201178N_AN_A1.21N_AN_AN_A
41H211178N_AN_A1.21N_AN_AN_A
42H291482N_AN_A1.96N_AN_AN_A
43H301482N_AN_A1.96N_AN_AN_A
44H351785N_AN_A1.65N_AN_AN_A
45H361785N_AN_A1.65N_AN_AN_A
46H592997N_AN_A1.57N_AN_AN_A
47H602997N_AN_A1.57N_AN_AN_A
48H13976N_AN_A1.71N_AN_AN_A
49H14976N_AN_A1.71N_AN_AN_A
50H15976N_AN_A1.71N_AN_AN_A
51H251280N_AN_A4.75N_AN_AN_A
52H261280N_AN_A4.75N_AN_AN_A
53H271381N_AN_A2.25N_AN_AN_A
54H281381N_AN_A2.25N_AN_AN_A
55H331684N_AN_A1.68N_AN_AN_A
56H341684N_AN_A1.68N_AN_AN_A
57H391987N_AN_A1.29N_AN_AN_A
58H401987N_AN_A1.29N_AN_AN_A
59H432189N_AN_A1.29N_AN_AN_A
60H442189N_AN_A1.29N_AN_AN_A
61H472391N_AN_A1.3N_AN_AN_A
62H482391N_AN_A1.3N_AN_AN_A
63H512593N_AN_A1.26N_AN_AN_A
64H522593N_AN_A1.26N_AN_AN_A
65H552795N_AN_A1.26N_AN_AN_A
66H562795N_AN_A1.26N_AN_AN_A
67H572896N_AN_A1.26N_AN_AN_A
68H582896N_AN_A1.26N_AN_AN_A
69H532694N_AN_A1.26N_AN_AN_A
70H542694N_AN_A1.26N_AN_AN_A
71H492492N_AN_A1.26N_AN_AN_A
72H502492N_AN_A1.26N_AN_AN_A
73H452290N_AN_A1.26N_AN_AN_A
74H462290N_AN_A1.26N_AN_AN_A
75H412088N_AN_A1.26N_AN_AN_A
76H422088N_AN_A1.26N_AN_AN_A
77H371886N_AN_A1.26N_AN_AN_A
78H381886N_AN_A1.26N_AN_AN_A
79H311583N_AN_A1.26N_AN_AN_A
80H321583N_AN_A1.26N_AN_AN_A
81H161077N_AN_A0.86N_AN_AN_A
82H171077N_AN_A0.86N_AN_AN_A
83H181077N_AN_A0.86N_AN_AN_A
84H10875N_AN_A1.71N_AN_AN_A
85H11875N_AN_A1.71N_AN_AN_A
86H12875N_AN_A1.71N_AN_AN_A
87H7774N_AN_A1.71N_AN_AN_A
88H8774N_AN_A1.71N_AN_AN_A
89H9774N_AN_A1.71N_AN_AN_A
90H221179N_AN_A1.21N_AN_AN_A
91H231179N_AN_A1.21N_AN_AN_A
92H241179N_AN_A1.21N_AN_AN_A
93H5567N_AN_A6.51N_AN_AN_A
94H3365N_AN_A6.51N_AN_AN_A
95H2264N_AN_A6.23N_AN_AN_A
96H1163N_AN_A6.51N_AN_AN_A
97H4466N_AN_A6.51N_AN_AN_A
98H6668N_AN_A5.635N_AN_AN_A

Mass Spectra related

C12N14 Mass data:524.45933117
C13N14 Mass data:560.580105331
C12N15 Mass data:524.45933117
C13N15 Mass data:560.580105331

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 3 C2
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_02064|
Comments: drug