Standard Compound Records

Database Entry: cq_09992

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:delta-Tocopherol
Synonyms:delta-Tocopherol;(2R(2R*(4R*,8R*)))-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol;119-13-1;16698-36-5;2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-;37816-35-6;78656-14-1;EINECS 204-299-0;(2R)-2,8-dimethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;8-methyltocol;D-delta-Tocopherol;Fluorescents dyes;Tocopherol;VitamineE;(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol
Molecular Weight:402.65294
Formula:C27H46O2
CAS:119-13-1;16698-36-5;37816-35-6;78656-14-1
Isomeric SMILES:CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Canonical SMILES:CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C
InChI:InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:2.26e-08 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 1.1e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):8.76 [Predicted by ALOGPS]; 9.5 [Predicted by PubChem via XLOGP]; 11.08 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14151
PubChem SID:668934
PubChem CID:92094
ChemIDplus:000119131
CHEBI:23607
HMDB:|HMDB02902|
PDB Component ID:
MetaCyc ID:|DELTA-TOCOPHEROL|
UM-BBD ID:
BMRB ID:|delta_tocopherol|

NMR related

MMCD Experimental_NMR: expnmr_00570 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1553153,4,5,65519.0N_AN_AN_A
2C1563272,7,8,91123.2N_AN_AN_A
3C1573272,10,11,122123.2N_AN_AN_A
4C1583373,13,14,153321.0N_AN_AN_A
5C1593474,16,17,184421.0N_AN_AN_A
6C1603575,19,20,216624.7N_AN_AN_A
7C3492553,51,21818112.5N_AN_AN_A
8C3502651,54,31919111.5N_AN_AN_A
9C2613662,54,22,23151527.7N_AN_AN_A
10C2623761,75,24,25171730.5N_AN_AN_A
11C2633866,67,26,277724.3N_AN_AN_A
12C2643968,69,28,298824.6N_AN_AN_A
13C2654070,71,30,319918.7N_AN_AN_A
14C2664163,72,32,33101039.9N_AN_AN_A
15C2674263,73,34,35111137.7N_AN_AN_A
16C2684364,73,36,37121237.7N_AN_AN_A
17C2694464,74,38,39131337.7N_AN_AN_A
18C2704565,74,40,41141438.0N_AN_AN_A
19C2714665,75,42,43161640.2N_AN_AN_A
20C4532955,49,522323126.0N_AN_AN_A
21C4512749,50,472525150.0N_AN_AN_A
22C4543050,61,522424126.5N_AN_AN_A
23C4522853,54,482626146.0N_AN_AN_A
24C3724756,57,66,44202028.1N_AN_AN_A
25C3734858,67,68,45212133.2N_AN_AN_A
26C3744959,69,70,46222233.2N_AN_AN_A
27C4755060,62,71,48272775.2N_AN_AN_A
28O472351,12828N_AN_AN_AN_A
29O482452,752929N_AN_AN_AN_A
30H4455N_AN_A2.35N_AN_AN_A
31H5455N_AN_A2.35N_AN_AN_A
32H6455N_AN_A2.35N_AN_AN_A
33H7556N_AN_A1.0115N_AN_AN_A
34H8556N_AN_A1.0115N_AN_AN_A
35H9556N_AN_A1.0115N_AN_AN_A
36H10557N_AN_A1.0115N_AN_AN_A
37H11557N_AN_A1.0115N_AN_AN_A
38H12557N_AN_A1.0115N_AN_AN_A
39H13658N_AN_A1.06N_AN_AN_A
40H14658N_AN_A1.06N_AN_AN_A
41H15658N_AN_A1.06N_AN_AN_A
42H16759N_AN_A1.06N_AN_AN_A
43H17759N_AN_A1.06N_AN_AN_A
44H18759N_AN_A1.06N_AN_AN_A
45H19860N_AN_A1.53N_AN_AN_A
46H20860N_AN_A1.53N_AN_AN_A
47H21860N_AN_A1.53N_AN_AN_A
48H22961N_AN_A2.5N_AN_AN_A
49H23961N_AN_A2.6N_AN_AN_A
50H241062N_AN_A1.835N_AN_AN_A
51H251062N_AN_A2.085N_AN_AN_A
52H261163N_AN_A1.29N_AN_AN_A
53H271163N_AN_A1.29N_AN_AN_A
54H281264N_AN_A1.29N_AN_AN_A
55H291264N_AN_A1.29N_AN_AN_A
56H301365N_AN_A1.29N_AN_AN_A
57H311365N_AN_A1.29N_AN_AN_A
58H321466N_AN_A1.25N_AN_AN_A
59H331466N_AN_A1.25N_AN_AN_A
60H341567N_AN_A1.25N_AN_AN_A
61H351567N_AN_A1.25N_AN_AN_A
62H361668N_AN_A1.25N_AN_AN_A
63H371668N_AN_A1.25N_AN_AN_A
64H381769N_AN_A1.25N_AN_AN_A
65H391769N_AN_A1.25N_AN_AN_A
66H401870N_AN_A1.25N_AN_AN_A
67H411870N_AN_A1.25N_AN_AN_A
68H421971N_AN_A1.63N_AN_AN_A
69H431971N_AN_A1.63N_AN_AN_A
70H442072N_AN_A1.83N_AN_AN_A
71H452173N_AN_A1.65N_AN_AN_A
72H462274N_AN_A1.65N_AN_AN_A
73H2249N_AN_A6.24N_AN_AN_A
74H3350N_AN_A6.29N_AN_AN_A
75H1147N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:402.349780721
C13N14 Mass data:429.440361341
C12N15 Mass data:402.349780721
C13N15 Mass data:429.440361341

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; avar240292; gvio251221; nsp103690; ana; ath; ava; cya; cyb; dncr; gvi; ko; map; osa; syn; ter
Location:Fridge C UW Box 6 F4
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: