Standard Compound Records

Database Entry: cq_01129

2D-Structure

3D-Structure

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Basic Information

Name:Sitosterol;beta-Sitosterol
Synonyms:Sitosterol;beta-Sitosterol;83-46-5;C01753;(3S,8S,9R,10S,13R,14R,17S)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;HMDB00852;
Molecular Weight:414.7067
Formula:C29H50O
CAS:83-46-5
Isomeric SMILES:CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Canonical SMILES:CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
InChI:InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Experimental Water Solubility:10 mg/mL [HMP experimental]
Predicted Water Solubility:1.3e-08 mg/mL [MEYLAN,WM et al. (1996)]; 1.76e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.27 [Predicted by ALOGPS]; 9.1 [Predicted by PubChem via XLOGP]; 9.65 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01753
PubChem SID:4886
PubChem CID:222284
ChemIDplus:
CHEBI:
HMDB:|HMDB00852|
PDB Component ID:
MetaCyc ID:|CPD-4143|
UM-BBD ID:
BMRB ID:|beta_sitosterol|

NMR related

MMCD Experimental_NMR: expnmr_00503 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00852||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4805578,77,70,59292944.0N_AN_AN_A
2C4795453,76,69,58282837.7N_AN_AN_A
3C4532979,52,612222141.0N_AN_AN_A
4C3785380,75,67,50262656.5N_AN_AN_A
5C3765179,75,68,48272750.8N_AN_AN_A
6C3755078,76,60,47242431.9N_AN_AN_A
7C3775280,66,73,49252558.3N_AN_AN_A
8C3522853,60,21010122.0N_AN_AN_A
9C2704580,68,41,42171737.2N_AN_AN_A
10C2603575,52,21,22111129.9N_AN_AN_A
11C2684376,70,37,38151522.7N_AN_AN_A
12C2674278,66,35,36131327.7N_AN_AN_A
13C2694479,63,39,40161630.0N_AN_AN_A
14C2664177,67,33,34121227.3N_AN_AN_A
15C2613653,71,23,24181841.8N_AN_AN_A
16C3734877,64,57,45202036.1N_AN_AN_A
17C2643973,65,29,308833.9N_AN_AN_A
18C2654064,74,31,329929.9N_AN_AN_A
19C1593480,18,19,206620.7N_AN_AN_A
20C3744965,72,62,46212146.1N_AN_AN_A
21C2633869,71,27,28141431.7N_AN_AN_A
22C3714661,63,51,43232371.6N_AN_AN_A
23C1583379,15,16,175523.2N_AN_AN_A
24C3724774,55,56,44191931.7N_AN_AN_A
25O512771,13030N_AN_AN_AN_A
26C2623774,54,25,267725.8N_AN_AN_A
27C1573273,12,13,144419.4N_AN_AN_A
28C1553172,6,7,82221.0N_AN_AN_A
29C1563172,9,10,113221.0N_AN_AN_A
30C1543062,3,4,51112.2N_AN_AN_A
31H472375N_AN_A1.45N_AN_AN_A
32H492577N_AN_A1.47N_AN_AN_A
33H502678N_AN_A1.4N_AN_AN_A
34H482476N_AN_A1.44N_AN_AN_A
35H411870N_AN_A1.235N_AN_AN_A
36H421870N_AN_A1.485N_AN_AN_A
37H21860N_AN_A1.795N_AN_AN_A
38H22860N_AN_A2.045N_AN_AN_A
39H371668N_AN_A1.275N_AN_AN_A
40H381668N_AN_A1.525N_AN_AN_A
41H351567N_AN_A1.345N_AN_AN_A
42H361567N_AN_A1.595N_AN_AN_A
43H391769N_AN_A1.125N_AN_AN_A
44H401769N_AN_A1.375N_AN_AN_A
45H331466N_AN_A1.345N_AN_AN_A
46H341466N_AN_A1.595N_AN_AN_A
47H23961N_AN_A1.985N_AN_AN_A
48H24961N_AN_A2.235N_AN_AN_A
49H452173N_AN_A1.64N_AN_AN_A
50H291264N_AN_A1.25N_AN_AN_A
51H301264N_AN_A1.25N_AN_AN_A
52H311365N_AN_A1.25N_AN_AN_A
53H321365N_AN_A1.25N_AN_AN_A
54H18759N_AN_A1.16N_AN_AN_A
55H19759N_AN_A1.16N_AN_AN_A
56H20759N_AN_A1.16N_AN_AN_A
57H462274N_AN_A1.46N_AN_AN_A
58H271163N_AN_A1.315N_AN_AN_A
59H281163N_AN_A1.565N_AN_AN_A
60H431971N_AN_A3.25N_AN_AN_A
61H15658N_AN_A1.26N_AN_AN_A
62H16658N_AN_A1.26N_AN_AN_A
63H17658N_AN_A1.26N_AN_AN_A
64H442072N_AN_A1.82N_AN_AN_A
65H251062N_AN_A1.29N_AN_AN_A
66H261062N_AN_A1.29N_AN_AN_A
67H12557N_AN_A1.06N_AN_AN_A
68H13557N_AN_A1.06N_AN_AN_A
69H14557N_AN_A1.06N_AN_AN_A
70H6455N_AN_A1.0115N_AN_AN_A
71H7455N_AN_A1.0115N_AN_AN_A
72H8455N_AN_A1.0115N_AN_AN_A
73H9456N_AN_A1.0115N_AN_AN_A
74H10456N_AN_A1.0115N_AN_AN_A
75H11456N_AN_A1.0115N_AN_AN_A
76H3354N_AN_A0.96N_AN_AN_A
77H4354N_AN_A0.96N_AN_AN_A
78H5354N_AN_A0.96N_AN_AN_A
79H2252N_AN_A5.37N_AN_AN_A
80H1151N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00852||

C12N14 Mass data:414.386166227
C13N14 Mass data:443.483456523
C12N15 Mass data:414.386166227
C13N15 Mass data:443.483456523

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; bpse28450; cdip1717; cvio243365; gvio251221; hmar272569; hsp64091; lpla220668; mcap243233; mlot381; saur158878; saur158879; saur196620; saur282458; saur282459; telo197221; ath; cfa; dre; gga; ko; map; mmu; ptr; rno; spu; xla; xtr
Location:Fridge C UW Box 2 G7
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_10728|
Comments: drug