Standard Compound Records

Database Entry: cq_03039

2D-Structure

3D-Structure

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Basic Information

Name:Phytosterol;Stigmasterol
Synonyms:Phytosterol;Stigmasterol;83-48-7;C05442;(3S,8S,9R,10S,13R,14R,17S)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-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-[(2S,5R)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;HMDB00937;
Molecular Weight:412.69082
Formula:C29H48O
CAS:83-48-7
Isomeric SMILES:CC[C@H](\C=C\[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(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
InChI:InChI=1/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.12e-08 mg/mL [MEYLAN,WM et al. (1996)]; 2.64e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.95 [Predicted by ALOGPS]; 8.539 [Predicted by PubChem via XLOGP]; 9.43 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05442
PubChem SID:7804
PubChem CID:5280794
ChemIDplus:
CHEBI:
HMDB:|HMDB00937|
PDB Component ID:
MetaCyc ID:|CPD-4162|
UM-BBD ID:
BMRB ID:|stigmasterol|

NMR related

MMCD Experimental_NMR: expnmr_00551 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00937||

HMDB_EXPERIMENTAL_HSQC: HMDB00937||

HMDB_PREDICTED_HNMR: HMDB00937 ||

HMDB_PREDICTED_CNMR: HMDB00937 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2674463,77,37,38161630.0N_AN_AN_A
2C2634067,69,29,30141431.7N_AN_AN_A
3C3694663,60,49,41232371.6N_AN_AN_A
4C2603769,53,23,24181841.8N_AN_AN_A
5C4533160,50,772222141.0N_AN_AN_A
6C3502853,61,21010122.0N_AN_AN_A
7C2613850,73,25,26111129.9N_AN_AN_A
8C3735061,75,76,45242431.9N_AN_AN_A
9C3755273,77,66,47272750.8N_AN_AN_A
10C4775467,53,75,58282837.7N_AN_AN_A
11C2664375,68,35,36151522.7N_AN_AN_A
12C2684566,78,39,40171737.3N_AN_AN_A
13C4785568,76,74,59292944.1N_AN_AN_A
14C3765373,78,65,48262656.6N_AN_AN_A
15C2654276,64,33,34131327.8N_AN_AN_A
16C2644165,74,31,32121227.4N_AN_AN_A
17C3745178,64,70,46252556.4N_AN_AN_A
18C1593678,20,21,226620.8N_AN_AN_A
19C1583577,17,18,195523.2N_AN_AN_A
20C3704774,55,51,42202040.1N_AN_AN_A
21C1553370,8,9,104420.2N_AN_AN_A
22C3512970,52,388130.5N_AN_AN_A
23C3523051,71,499135.0N_AN_AN_A
24C3714852,72,62,43212152.2N_AN_AN_A
25C3724971,56,57,44191931.9N_AN_AN_A
26C1563472,11,12,132221.1N_AN_AN_A
27C1573472,14,15,163221.1N_AN_AN_A
28H462474N_AN_A1.51N_AN_AN_A
29H422070N_AN_A2.33N_AN_AN_A
30O492769,13030N_AN_AN_AN_A
31C2623971,54,27,287726.5N_AN_AN_A
32C1543262,5,6,71112.3N_AN_AN_A
33H452373N_AN_A1.45N_AN_AN_A
34H472575N_AN_A1.44N_AN_AN_A
35H482676N_AN_A1.4N_AN_AN_A
36H371767N_AN_A1.125N_AN_AN_A
37H381767N_AN_A1.375N_AN_AN_A
38H291363N_AN_A1.315N_AN_AN_A
39H301363N_AN_A1.565N_AN_AN_A
40H411969N_AN_A3.25N_AN_AN_A
41H231060N_AN_A1.985N_AN_AN_A
42H241060N_AN_A2.235N_AN_AN_A
43H251161N_AN_A1.795N_AN_AN_A
44H261161N_AN_A2.045N_AN_AN_A
45H351666N_AN_A1.275N_AN_AN_A
46H361666N_AN_A1.525N_AN_AN_A
47H391868N_AN_A1.235N_AN_AN_A
48H401868N_AN_A1.485N_AN_AN_A
49H331565N_AN_A1.345N_AN_AN_A
50H341565N_AN_A1.595N_AN_AN_A
51H311464N_AN_A1.345N_AN_AN_A
52H321464N_AN_A1.595N_AN_AN_A
53H20959N_AN_A1.16N_AN_AN_A
54H21959N_AN_A1.16N_AN_AN_A
55H22959N_AN_A1.16N_AN_AN_A
56H17858N_AN_A1.26N_AN_AN_A
57H18858N_AN_A1.26N_AN_AN_A
58H19858N_AN_A1.26N_AN_AN_A
59H8655N_AN_A1.16N_AN_AN_A
60H9655N_AN_A1.16N_AN_AN_A
61H10655N_AN_A1.16N_AN_AN_A
62H432171N_AN_A2.15N_AN_AN_A
63H442272N_AN_A1.86N_AN_AN_A
64H11756N_AN_A1.0115N_AN_AN_A
65H12756N_AN_A1.0115N_AN_AN_A
66H13756N_AN_A1.0115N_AN_AN_A
67H14757N_AN_A1.0115N_AN_AN_A
68H15757N_AN_A1.0115N_AN_AN_A
69H16757N_AN_A1.0115N_AN_AN_A
70H271262N_AN_A1.33N_AN_AN_A
71H281262N_AN_A1.33N_AN_AN_A
72H5554N_AN_A0.96N_AN_AN_A
73H6554N_AN_A0.96N_AN_AN_A
74H7554N_AN_A0.96N_AN_AN_A
75H2250N_AN_A5.37N_AN_AN_A
76H3351N_AN_A5.48N_AN_AN_A
77H4452N_AN_A5.48N_AN_AN_A
78H1149N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:412.370516163
C13N14 Mass data:441.467806459
C12N15 Mass data:412.370516163
C13N15 Mass data:441.467806459

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko; bpse28450; cdip1717; cvio243365; gvio251221; hmar272569; hsp64091; lpla220668; mcap243233; mlot381; saur158878; saur158879; saur196620; saur282458; saur282459; telo197221; ath
Location:Fridge C UW Box 4 B6
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_05513|
Comments: