Standard Compound Records

Database Entry: cq_07384

2D-Structure

3D-Structure

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Basic Information

Name:Nordihydroguaiaretic acid
Synonyms:Nordihydroguaiaretic acid;(R*,S*)-4,4'-(2,3-Dimethylbutane-1,4-diyl)bispyrocatechol;1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-;27686-84-6;Actinex;CHX 100;EINECS 248-606-6;Masoprocol;Masoprocol [USAN:INN];Masoprocolum [INN-Latin];Nordihydroguaiaretic acid (meso-form);meso-4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol;meso-NDGA;4-[(2R,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol
Molecular Weight:302.36488
Formula:C18H22O4
CAS:27686-84-6;500-38-9
Isomeric SMILES:C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O
Canonical SMILES:CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O
InChI:InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
Experimental Water Solubility:
Predicted Water Solubility:1.81 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.64 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C10719
PubChem SID:213635
PubChem CID:71398
ChemIDplus:027686846
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7661|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1391743,11,12,132118.1N_AN_AN_A
2C1401744,14,15,161118.1N_AN_AN_A
3C3291227,37,743122.0N_AN_AN_A
4C3301228,38,833122.0N_AN_AN_A
5C3271129,33,565117.0N_AN_AN_A
6C3281130,34,655117.0N_AN_AN_A
7C3311337,35,9109115.0N_AN_AN_A
8C3321338,36,1099115.0N_AN_AN_A
9C2411837,43,17,188741.3N_AN_AN_A
10C2421838,44,19,207741.3N_AN_AN_A
11C4371629,31,411413132.5N_AN_AN_A
12C4381630,32,421313132.5N_AN_AN_A
13C4331427,35,231615144.5N_AN_AN_A
14C4341428,36,241515144.5N_AN_AN_A
15C4351531,33,251817147.0N_AN_AN_A
16C4361532,34,261717147.0N_AN_AN_A
17C3431939,41,44,21121139.0N_AN_AN_A
18C3441940,42,43,22111139.0N_AN_AN_A
19O23933,12019N_AN_AN_AN_A
20O24934,21919N_AN_AN_AN_A
21O251035,32221N_AN_AN_AN_A
22O261036,42121N_AN_AN_AN_A
23H11639N_AN_A1.06N_AN_AN_A
24H12639N_AN_A1.06N_AN_AN_A
25H13639N_AN_A1.06N_AN_AN_A
26H14640N_AN_A1.06N_AN_AN_A
27H15640N_AN_A1.06N_AN_AN_A
28H16640N_AN_A1.06N_AN_AN_A
29H17741N_AN_A2.385N_AN_AN_A
30H18741N_AN_A2.635N_AN_AN_A
31H19742N_AN_A2.385N_AN_AN_A
32H20742N_AN_A2.635N_AN_AN_A
33H21843N_AN_A2.03N_AN_AN_A
34H22844N_AN_A2.03N_AN_AN_A
35H7429N_AN_A6.51N_AN_AN_A
36H8430N_AN_A6.51N_AN_AN_A
37H5327N_AN_A6.51N_AN_AN_A
38H6328N_AN_A6.51N_AN_AN_A
39H9531N_AN_A6.42N_AN_AN_A
40H10532N_AN_A6.42N_AN_AN_A
41H1123N_AN_A9.83N_AN_AN_A
42H2124N_AN_A9.83N_AN_AN_A
43H3225N_AN_A9.83N_AN_AN_A
44H4226N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:302.151809195
C13N14 Mass data:320.212196275
C12N15 Mass data:302.151809195
C13N15 Mass data:320.212196275

Miscellanea

Order_Status:DONE
Organism:human
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: