Standard Compound Records

Database Entry: cq_01526

2D-Structure

3D-Structure

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Basic Information

Name:alpha-Tocopherol;Vitamin E
Synonyms:alpha-Tocopherol;Vitamin E;11105-14-9;1406-18-4;EINECS 215-798-8;VITAMIN E;(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;Vitamin Ea;(+)-a-Tocopherol;(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol;(2R,4'R,8'R)-a-Tocopherol;(R,R,R)-a-Tocopherol;(all-R)-a-Tocopherol;5,7,8-Trimethyltocol;Acros;Almefrol;Antisterility vitamin;Aquasol E;Biopass E 20;Cardi-E;Covitol F 1000;Covitol F 1000-2;Denamone;E 307;E-Oil 1000;EMF 1490;Emipherol;Endo E;Ephynal;Eprolin;Eprolin S;Epsilan;Esorb;Etamican;Etavit;Evion;Evitaminum;Ilitia;Irganox E 201;Lan-E;Med-E;Phytogermin;Phytogermine;Profecundin;Rhenogran Ronotec 50;Ronotec 2001;Spavit E;Syntopherol;Tenox GT 1;Tokopharm;Vascuals;Verrol;Vi-E;Vita E;Vitaplex E;Vitayonon;Viteolin;a-D-Tocopherol;a-Tocopherol;a-Tokoferol;d-a-Tocopherol;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol
Molecular Weight:430.7061
Formula:C29H50O2
CAS:11105-14-9;1406-18-4;59-02-9
Isomeric SMILES:CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O
Canonical SMILES:CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
InChI:InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.76e-09 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 6.86e-06 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):8.84 [Predicted by ALOGPS]; 10 [Predicted by PubChem via XLOGP]; 12.18 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02477
PubChem SID:158311
PubChem CID:14985
ChemIDplus:001406184
CHEBI:18145
HMDB:|HMDB01893|
PDB Component ID:|VIT||VIV|
MetaCyc ID:|CPD-1125||ALPHA-TOCOPHEROL|
UM-BBD ID:
BMRB ID:|alpha_tocopherol|

NMR related

MMCD Experimental_NMR: expnmr_00620 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01893||

HMDB_EXPERIMENTAL_HSQC: HMDB01893||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H492179N_AN_A1.65N_AN_AN_A
2H502280N_AN_A1.65N_AN_AN_A
3C1593155,2,3,45516.2N_AN_AN_A
4C1613357,8,9,106616.5N_AN_AN_A
5C1603256,5,6,77716.5N_AN_AN_A
6C1623478,11,12,131123.2N_AN_AN_A
7C1633478,14,15,162123.2N_AN_AN_A
8C1663781,23,24,258824.7N_AN_AN_A
9C1643579,17,18,193321.0N_AN_AN_A
10C1653680,20,21,224421.0N_AN_AN_A
11C2673871,58,26,27171725.2N_AN_AN_A
12C2714267,81,34,35191930.8N_AN_AN_A
13C2683972,73,28,299924.3N_AN_AN_A
14C2704177,76,32,33111118.7N_AN_AN_A
15C2694074,75,30,31101024.6N_AN_AN_A
16C2724368,78,36,37121239.9N_AN_AN_A
17C2774870,81,46,47181840.2N_AN_AN_A
18C2734468,79,38,39131337.7N_AN_AN_A
19C2764770,80,44,45161638.0N_AN_AN_A
20C2744569,79,40,41141437.7N_AN_AN_A
21C2754669,80,42,43151537.7N_AN_AN_A
22C4552759,57,532323122.0N_AN_AN_A
23C4572961,55,542424121.0N_AN_AN_A
24C4562860,58,532525121.0N_AN_AN_A
25C4583067,56,542626125.5N_AN_AN_A
26C4532555,56,512727145.5N_AN_AN_A
27C4542657,58,522828146.0N_AN_AN_A
28C3784962,63,72,48202028.1N_AN_AN_A
29C4815266,71,77,52292975.2N_AN_AN_A
30C3795049,64,73,74212133.2N_AN_AN_A
31C3805150,65,76,75222233.2N_AN_AN_A
32O512353,13030N_AN_AN_AN_A
33O522454,813131N_AN_AN_AN_A
34H2259N_AN_A2.35N_AN_AN_A
35H3259N_AN_A2.35N_AN_AN_A
36H4259N_AN_A2.35N_AN_AN_A
37H8461N_AN_A2.35N_AN_AN_A
38H9461N_AN_A2.35N_AN_AN_A
39H10461N_AN_A2.35N_AN_AN_A
40H5360N_AN_A2.35N_AN_AN_A
41H6360N_AN_A2.35N_AN_AN_A
42H7360N_AN_A2.35N_AN_AN_A
43H11562N_AN_A1.0115N_AN_AN_A
44H12562N_AN_A1.0115N_AN_AN_A
45H13562N_AN_A1.0115N_AN_AN_A
46H14563N_AN_A1.0115N_AN_AN_A
47H15563N_AN_A1.0115N_AN_AN_A
48H16563N_AN_A1.0115N_AN_AN_A
49H23866N_AN_A1.53N_AN_AN_A
50H24866N_AN_A1.53N_AN_AN_A
51H25866N_AN_A1.53N_AN_AN_A
52H17664N_AN_A1.06N_AN_AN_A
53H18664N_AN_A1.06N_AN_AN_A
54H19664N_AN_A1.06N_AN_AN_A
55H20765N_AN_A1.06N_AN_AN_A
56H21765N_AN_A1.06N_AN_AN_A
57H22765N_AN_A1.06N_AN_AN_A
58H26967N_AN_A2.5N_AN_AN_A
59H27967N_AN_A2.6N_AN_AN_A
60H341371N_AN_A1.835N_AN_AN_A
61H351371N_AN_A2.085N_AN_AN_A
62H281068N_AN_A1.29N_AN_AN_A
63H291068N_AN_A1.29N_AN_AN_A
64H321270N_AN_A1.29N_AN_AN_A
65H331270N_AN_A1.29N_AN_AN_A
66H301169N_AN_A1.29N_AN_AN_A
67H311169N_AN_A1.29N_AN_AN_A
68H361472N_AN_A1.25N_AN_AN_A
69H371472N_AN_A1.25N_AN_AN_A
70H461977N_AN_A1.63N_AN_AN_A
71H471977N_AN_A1.63N_AN_AN_A
72H381573N_AN_A1.25N_AN_AN_A
73H391573N_AN_A1.25N_AN_AN_A
74H441876N_AN_A1.25N_AN_AN_A
75H451876N_AN_A1.25N_AN_AN_A
76H401674N_AN_A1.25N_AN_AN_A
77H411674N_AN_A1.25N_AN_AN_A
78H421775N_AN_A1.25N_AN_AN_A
79H431775N_AN_A1.25N_AN_AN_A
80H482078N_AN_A1.83N_AN_AN_A
81H1151N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01893||

C12N14 Mass data:430.381080849
C13N14 Mass data:459.478371145
C12N15 Mass data:430.381080849
C13N15 Mass data:459.478371145

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa; avar240292; gvio251221; nsp103690; ana; ath; ava; cya; cyb; dncr; gvi; syn
Location:Fridge C UW Box 3 B6
Isomer:
Salt:
Data Source:kegg;tair;pdb;hmdb;biocyc
Similar Structure:
Comments: