MiMeDB: Showing metabocard for Stigmasterol (MMDBc0000559)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:40:31 UTC

Update Date

2024-04-30 19:32:59 UTC

Metabolite ID

MMDBc0000559

Metabolite Identification

Common Name

Stigmasterol

Description

Stigmasterol is a phytosterol, meaning it is steroid derived from plants. As a food additive, phytosterols have cholesterol-lowering properties (reducing cholesterol absorption in intestines), and may act in cancer prevention. Phytosterols naturally occur in small amount in vegetable oils, especially soybean oil. One such phytosterol complex, isolated from vegetable oil, is cholestatin, composed of campesterol, stigmasterol, and brassicasterol, and is marketed as a dietary supplement. Sterols can reduce cholesterol in human subjects by up to 15%. The mechanism behind phytosterols and the lowering of cholesterol occurs as follows : the incorporation of cholesterol into micelles in the gastrointestinal tract is inhibited, decreasing the overall amount of cholesterol absorbed. This may in turn help to control body total cholesterol levels, as well as modify HDL, LDL and TAG levels. Many margarines, butters, breakfast cereals and spreads are now enriched with phytosterols and marketed towards people with high cholesterol and a wish to lower it. Stigmasterol is found to be associated with phytosterolemia, which is an inborn error of metabolism.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309272007292D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8380 9999.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6956 9997.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5507 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2635 9999.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1240 9998.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4095 9998.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.049310001.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478610000.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
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 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20  6  1  6  0  0  0
 19  1  1  1  0  0  0
M  END

HMDB0000937
     RDKit          3D
Stigmasterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.9389    1.6838   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    1.5718    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    0.9911   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2334    1.0149    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.0203    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.0573    1.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0007    1.2328    2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.2189    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309272007292D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 23 34  1  6  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20  6  1  6  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000559

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/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

> <INCHI_KEY>
HCXVJBMSMIARIN-PHZDYDNGSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55229580663386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000937
     RDKit          3D
Stigmasterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.9389    1.6838   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    1.5718    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    0.9911   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2334    1.0149    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.0203    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.0573    1.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0007    1.2328    2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.2189    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -1.5793   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.0768   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -0.8520   -0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4932   -1.0330   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0404   -1.2269   -1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -0.6315   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -0.0695   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568    0.4861   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764    1.3660   -0.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4572    1.4235   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    0.8618    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    1.0037    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -0.0406    0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7603   -1.3796    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    0.1985    0.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4728    0.7251    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.0215    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.2883    0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5569   -1.2971    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -0.3180   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -0.3362   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140   -1.4282   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    0.7616   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    2.4323   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192    2.2126    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    2.6292    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    1.1024    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    1.7242   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.9484    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.9040   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -0.8274    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.9663    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    1.4189    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    2.1769    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.5124   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -1.5211   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -2.2911    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -2.9346   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -2.4374   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -0.1196   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -1.9680    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -2.3109   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -0.7465   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -0.6521   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740    1.0741   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1525   -0.3456   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    2.4290   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.7063   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911   -0.2007    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3573    1.4771    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    2.0287    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    0.7693    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.4725    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.4728    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -2.1786    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    0.9976   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    1.6502    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.0198    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.5865    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    1.6391    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -1.9099    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.8301    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -2.0169    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.5849   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -1.0106   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    0.6535   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -0.8361   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -1.1470    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -2.3651   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -1.7151   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  4 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.6228667.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6318665.538   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6328661.672   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9618663.232   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8665.2928665.538   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.6228663.232   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8661.2988664.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9648663.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.9648662.449   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.2988661.679   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6328662.449   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.6328663.989   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.2928667.086   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.9598666.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9598664.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.2928664.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.9618661.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2958662.449   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6268666.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6268664.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0918664.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9968665.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0918666.791   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0918668.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4278669.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.7598668.331   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.0958669.101   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8673.4318668.331   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8674.7638669.101   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4318666.791   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8672.0958670.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8673.4318671.411   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8666.7598669.101   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0    8669.4278667.561   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   12                                                            
CONECT    3    9                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   20                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    3                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12    7   11    2   15                                             
CONECT   13   14   19                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16    4   12                                             
CONECT   16   15   18    5   20                                             
CONECT   17   18   11                                                       
CONECT   18   17   16                                                       
CONECT   19   20   23   13    1                                             
CONECT   20   19   21   16    6                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   34   19   22                                             
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31                                                            
CONECT   33   24                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0000937
HETATM    1  C1  UNL     1       7.939   1.684  -0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.555   1.572   0.402  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.515   0.991  -0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.233   1.015   0.300  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.413   0.020   0.407  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.120   0.057   1.188  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.001   1.233   2.069  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.032  -0.219   0.238  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.196  -1.579  -0.415  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.217  -2.077  -0.733  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.025  -0.852  -0.490  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.493  -1.033  -0.379  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.040  -1.227  -1.779  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.360  -0.631  -1.987  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.137  -0.070  -1.069  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.457   0.486  -1.473  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.076   1.366  -0.448  1.00  0.00           C  
HETATM   18  O1  UNL     1      -8.457   1.423  -0.590  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.780   0.862   0.954  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.288   1.004   1.143  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.611  -0.041   0.323  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.760  -1.380   1.020  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.123   0.199   0.181  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.473   0.725   1.411  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.018   1.021   1.015  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.363  -0.288   0.763  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.557  -1.297   1.850  1.00  0.00           C  
HETATM   28  C27 UNL     1       5.782  -0.318  -1.109  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.960  -0.336  -2.034  1.00  0.00           C  
HETATM   30  C29 UNL     1       6.014  -1.428  -0.086  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.495   0.762  -0.263  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.028   2.432  -0.946  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.519   2.213   0.721  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.220   2.629   0.636  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.586   1.102   1.430  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.343   1.724  -1.308  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.995   1.948   0.798  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.620  -0.904  -0.076  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.206  -0.827   1.867  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.380   0.966   2.955  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.027   1.419   2.512  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.723   2.177   1.594  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.023   0.512  -0.600  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.756  -1.521  -1.368  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.715  -2.291   0.270  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.496  -2.935  -0.101  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.261  -2.437  -1.786  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.778  -0.120  -1.304  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.750  -1.968   0.166  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.044  -2.311  -2.049  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.340  -0.746  -2.513  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.746  -0.652  -3.007  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.374   1.074  -2.431  1.00  0.00           H  
HETATM   54  H24 UNL     1      -7.153  -0.346  -1.711  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.707   2.429  -0.518  1.00  0.00           H  
HETATM   56  H26 UNL     1      -8.721   1.706  -1.496  1.00  0.00           H  
HETATM   57  H27 UNL     1      -7.091  -0.201   0.960  1.00  0.00           H  
HETATM   58  H28 UNL     1      -7.357   1.477   1.672  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.946   2.029   0.882  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.075   0.769   2.219  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.668  -1.473   1.625  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.912  -1.473   1.755  1.00  0.00           H  
HETATM   63  H33 UNL     1      -4.773  -2.179   0.269  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.025   0.998  -0.612  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.990   1.650   1.714  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.539   0.020   2.241  1.00  0.00           H  
HETATM   67  H37 UNL     1      -1.076   1.586   0.067  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.606   1.639   1.794  1.00  0.00           H  
HETATM   69  H39 UNL     1       0.371  -1.910   1.903  1.00  0.00           H  
HETATM   70  H40 UNL     1      -0.788  -0.830   2.847  1.00  0.00           H  
HETATM   71  H41 UNL     1      -1.381  -2.017   1.670  1.00  0.00           H  
HETATM   72  H42 UNL     1       4.884  -0.585  -1.713  1.00  0.00           H  
HETATM   73  H43 UNL     1       7.790  -1.011  -1.666  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.324   0.653  -2.342  1.00  0.00           H  
HETATM   75  H45 UNL     1       6.698  -0.836  -3.023  1.00  0.00           H  
HETATM   76  H46 UNL     1       5.768  -1.147   0.936  1.00  0.00           H  
HETATM   77  H47 UNL     1       5.491  -2.365  -0.341  1.00  0.00           H  
HETATM   78  H48 UNL     1       7.107  -1.715  -0.058  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   28   36
CONECT    4    5    5   37
CONECT    5    6   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   26   48
CONECT   12   13   23   49
CONECT   13   14   50   51
CONECT   14   15   15   52
CONECT   15   16   21
CONECT   16   17   53   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0000937
     RDKit          3D
Stigmasterol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.9389    1.6838   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    1.5718    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    0.9911   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2334    1.0149    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.0203    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.0573    1.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0007    1.2328    2.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.2189    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1959   -1.5793   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.0768   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -0.8520   -0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4932   -1.0330   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0404   -1.2269   -1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -0.6315   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -0.0695   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568    0.4861   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764    1.3660   -0.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4572    1.4235   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    0.8618    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    1.0037    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -0.0406    0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7603   -1.3796    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    0.1985    0.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4728    0.7251    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.0215    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.2883    0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5569   -1.2971    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -0.3180   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -0.3362   -2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140   -1.4282   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    0.7616   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    2.4323   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192    2.2126    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    2.6292    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    1.1024    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    1.7242   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    1.9484    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.9040   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -0.8274    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802    0.9663    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    1.4189    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    2.1769    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.5124   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -1.5211   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -2.2911    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -2.9346   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -2.4374   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -0.1196   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -1.9680    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -2.3109   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -0.7465   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -0.6521   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740    1.0741   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1525   -0.3456   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    2.4290   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7215    1.7063   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911   -0.2007    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3573    1.4771    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    2.0287    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    0.7693    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -1.4725    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.4728    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -2.1786    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    0.9976   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    1.6502    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.0198    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.5865    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    1.6391    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -1.9099    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.8301    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -2.0169    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.5849   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -1.0106   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    0.6535   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6979   -0.8361   -3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -1.1470    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -2.3651   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -1.7151   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  4 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  1
 13 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

Synonyms

Value	Source
(3beta,22E)-Stigmasta-5,22-dien-3-ol	ChEBI
5,22-Cholestadien-24-ethyl-3beta-ol	ChEBI
beta-Stigmasterol	ChEBI
Phytosterol	ChEBI
Poriferasterol	ChEBI
Stigmasta-5,22-dien-3beta-ol	ChEBI
(3b,22E)-Stigmasta-5,22-dien-3-ol	Generator
(3β,22E)-Stigmasta-5,22-dien-3-ol	Generator
5,22-Cholestadien-24-ethyl-3b-ol	Generator
5,22-Cholestadien-24-ethyl-3β-ol	Generator
b-Stigmasterol	Generator
β-Stigmasterol	Generator
Stigmasta-5,22-dien-3b-ol	Generator
Stigmasta-5,22-dien-3β-ol	Generator
(24S)-5,22-Stigmastadien-3b-ol	HMDB
17-(4-Ethyl-1,5-dimethyl-hex-2-enyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol	HMDB
Stigmasta-5,22-dien-3-b-ol	HMDB
Stigmasta-5,22-dien-3-beta-ol	HMDB
Stigmasterin	HMDB
(24S)-24-Ethylcholesta-5,22-dien-3beta-ol	HMDB
(24S)-24-Ethylcholesta-5,22-dien-3β-ol	HMDB
(24S)-5,22-Stigmastadien-3beta-ol	HMDB
(24S)-5,22-Stigmastadien-3β-ol	HMDB
(24S)-Stigmast-5,22-dien-3beta-ol	HMDB
(24S)-Stigmast-5,22-dien-3β-ol	HMDB
24-Ethyl-5,22-cholestadien-3beta-ol	HMDB
24-Ethyl-5,22-cholestadien-3β-ol	HMDB
24beta-Ethyl-5,22-cholestadien-3beta-ol	HMDB
24β-Ethyl-5,22-cholestadien-3β-ol	HMDB
Stigmasta-5,22(E)-dien-3beta-ol	HMDB
Stigmasta-5,22(E)-dien-3β-ol	HMDB
Stigmasterol	HMDB
delta5,22-Stigmastadien-3beta-ol	HMDB
delta5-Stigmasterol	HMDB
Δ5,22-Stigmastadien-3β-ol	HMDB
Δ5-Stigmasterol	HMDB

Molecular Formula

C₂₉H₄₈O

Average Mass

412.702

Monoisotopic Mass

412.370516166

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C

InChI Identifier

InChI=1S/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

InChI Key

HCXVJBMSMIARIN-PHZDYDNGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:28824 )
phytosterols (CHEBI:28824 )
stigmastane (C05442 )
Stigmasterols and C24-ethyl derivatives (C05442 )
Stigmastane and derivatives (C05442 )
Stigmasterols and C24-ethyl derivatives (LMST01040123 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.7e-05 g/L	ALOGPS
logP	6.95	ALOGPS
logP	7.48	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.88 m³·mol⁻¹	ChemAxon
Polarizability	53.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3941000000-4b20188a87c1dadeae49	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9720000000-02211a4df6ec5c313295	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053r-7941000000-7983b2cb8a74cfda7530	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9731000000-168578ccead65322e450	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3941000000-4b20188a87c1dadeae49	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9720000000-02211a4df6ec5c313295	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053r-7941000000-7983b2cb8a74cfda7530	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9731000000-168578ccead65322e450	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-1109000000-be897608aaeab74e5d13	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0avl-2102900000-564b610342ad160ee822	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-03di-0000900000-f7738a3fcdee344f82c9	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-07cs-9400200000-959314bea26c5acd8301	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-0a59-7900000000-ce066e558ecbe29afea8	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (SHIMADZU LKB-9000B) , Positive	splash10-0a4i-3941000000-f854893a9352ff766734	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (Unknown) , Positive	splash10-0a59-9720000000-5a3d902c3cd2af078da3	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6E) , Positive	splash10-053r-7941000000-6c5c63e8c487f86b353b	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positive	splash10-0a59-9731000000-32a70fa14fd448314caa	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-2019500000-3495ed3a1955cc77528a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9128100000-3c3b91bb2d698a88f9db	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-8197000000-a80e8fcc32cd4a2dfefe	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0002900000-322cae85ce921a9ef9e2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0004900000-d25be97b0cfa1b9bed79	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-2019000000-3b119d03e184f575cdc4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-2219400000-9acb072e76ff1b8f2e48	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-7259000000-a7f52c0e28b61ef2a3ac	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9320000000-8a54eac3182f86b7095b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0001900000-fe3ab0b12c2d51198ed0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1001900000-43dce6fa5af31f5d7958	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a59-8920000000-c7d02c3957677fae28be	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, DMSO-d6, experimental)		2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193337	Delta(24)-sterol reductase	Unknown	Q15392	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Sitosterolemia		Association	Human Blood	HMDB	7595097

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	2	Human ; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Firmicutes	2	Human ; Human feces; Human stool	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Actinobacteria	1	Human vaginal fluid; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Haliotis	FooDB	31437929
Animal		Strombidae	FooDB	31437929
Animal		Clupea harengus harengus	FooDB	31437929
Animal		Undaria pinnatifida	FooDB	31437929
Animal		Peprilus triacanthus	FooDB	31437929
Animal		Rhodophyta	FooDB	31437929
Animal		Myoxocephalus	FooDB	31437929
Animal		Eucheuma	FooDB	31437929
Animal		Saccharina japonica	FooDB	31437929
Animal		Spirulina	FooDB	31437929
Animal		Lota lota	FooDB	31437929
Animal		Porphyra umbilicalis	FooDB	31437929
Animal		Chondrus crispus	FooDB	31437929
Animal		Laminaria	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Plant		Agave	FooDB	31437929
Plant		Hedysarum alpinum	FooDB	31437929
Plant		Malus pumila	FooDB	31437929
Plant		Diospyros	FooDB	31437929
Plant		Vigna aconitifolia	FooDB	31437929
Plant		Amaranthus	FooDB	31437929
Plant		Salvia officinalis	FooDB	31437929
Plant		Mammea americana	FooDB	31437929
Plant		Gossypium	FooDB	31437929
Plant		Brassica alboglabra	FooDB	31437929
Plant		Beta vulgaris	FooDB	31437929
Plant		Annona squamosa	FooDB	31437929
Plant		Apium graveolens var. dulce	FooDB	31437929
Plant	Plant	Anethum graveolens	FooDB	31437929
Plant		Feijoa sellowiana	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant		Xanthosoma sagittifolium	FooDB	31437929
Plant		Basella alba	FooDB	31437929
Plant		Capsicum baccatum var. baccatum	FooDB	31437929
Plant		Citrus latifolia	FooDB	31437929
Plant		Byrsonima crassifolia	FooDB	31437929
Plant	Fruit	Illicium verum	FooDB	31437929
Plant		Capsicum pubescens	FooDB	31437929
Plant		Crateva religiosa	FooDB	31437929
Plant		Vitis aestivalis	FooDB	31437929
Plant		Eugenia javanica	FooDB	31437929
Plant	Fruit	Coriandrum sativum	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant		Mentha arvensis	FooDB	31437929
Plant		Brassica rapa var. chinensis	FooDB	31437929
Plant		Cinnamomum aromaticum	FooDB	31437929
Plant		Ribes rubrum	FooDB	31437929
Plant		Vaccinium stamineum	FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant	Flower	Sambucus nigra	FooDB	31437929
Plant		Psophocarpus tetragonolobus	FooDB	31437929
Plant		Portulaca oleracea	FooDB	31437929
Plant		Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant		Pastinaca sativa	FooDB	31437929
Plant		Allium ampeloprasum	FooDB	31437929
Plant		Sechium edule	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Grataegosorbus mitschurinii	FooDB	31437929
Plant		Lactuca sativa l. var. longifolia	FooDB	31437929
Plant		Diospyros virginiana	FooDB	31437929
Plant		Origanum x majoricum	FooDB	31437929
Plant	Seed oil	Carica papaya	FooDB	31437929
Plant		Rubus x loganobaccus	FooDB	31437929
Plant		Tragopogon porrifolius	FooDB	31437929
Plant	Fruit	Pimenta dioica	FooDB	31437929
Plant		Rumex	FooDB	31437929
Plant		Allium ascalonicum	FooDB	31437929
Plant	Nut	Juglans	FooDB	31437929
Plant		Citrullus lanatus var. fistulosus	FooDB	31437929
Plant		Rubus chamaemorus	FooDB	31437929
Plant	Nut	Prunus dulcis	FooDB	31437929
Plant		Amelanchier alnifolia	FooDB	31437929
Plant		Eugenia uniflora	FooDB	31437929
Plant	Root	Armoracia rusticana	FooDB	31437929
Plant		Annona reticulata	FooDB	31437929
Plant		Pinus	FooDB	31437929
Plant		Sesbania bispinosa	FooDB	31437929
Plant		Ribes x nidigrolaria	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant		Garcinia mangostana	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant		Lathyrus sativus	FooDB	31437929
Plant		Dioscorea pentaphylla	FooDB	31437929
Plant	Seed	Sesamum orientale	FooDB	31437929
Plant		Allium tuberosum	FooDB	31437929
Plant		Corchorus olitorius	FooDB	31437929
Plant	Plant	Origanum majorana	FooDB	31437929
Plant	Shoot	Mentha spicata	FooDB	31437929
Plant		Solanum lycopersicum	FooDB	31437929
Plant	Seed	Punica granatum	FooDB	31437929
Plant		Cantharellus cibarius	FooDB	31437929
Plant		Gaylussacia baccata	FooDB	31437929
Plant	Shoot	Rosmarinus officinalis	FooDB	31437929
Plant		Petasites japonicus	FooDB	31437929
Plant	Seed	Moringa oleifera	FooDB	31437929
Plant	Plant	Brassica oleracea var. italica	FooDB	31437929
Plant		Prunus tomentosa	FooDB	31437929
Plant		Maranta arundinacea	FooDB	31437929
Plant		Mentha x piperita	FooDB	31437929
Plant	Nut	Pistacia vera	FooDB	31437929
Plant		Matteuccia struthiopteris	FooDB	31437929
Plant		Cucurbita moschata	FooDB	31437929
Plant		Vaccinium myrtilloides	FooDB	31437929
Plant	Root	Arctium lappa	FooDB	31437929
Plant		Papaver	FooDB	31437929
Plant		Rosa	FooDB	31437929
Plant	Tuber	Solanum tuberosum	FooDB	31437929
Plant		Nelumbo	FooDB	31437929
Plant		Apium graveolens var. rapaceum	FooDB	31437929
Plant		Brassica oleracea var. conica	FooDB	31437929
Plant		Arachis hypogaea	FooDB	31437929
Plant	Plant	Corylus avellana	FooDB	31437929
Plant		Lippia graveolens	FooDB	31437929
Plant		Brassica rapa var. pekinensis	FooDB	31437929
Plant	Nut	Corylus	FooDB	31437929
Plant		Brassica rapa	FooDB	31437929
Plant	Seed	Juglans regia	FooDB	31437929
Plant		Prunus	FooDB	31437929
Plant	Fruit	Ananas comosus	FooDB	31437929
Plant		Capparis spinosa	FooDB	31437929
Plant	Flower	Matricaria recutita	FooDB	31437929
Plant	Seed	Glycine max	FooDB	31437929
Plant	Seed	Linum usitatissimum	FooDB	31437929
Plant		Vaccinium deliciosum	FooDB	31437929
Plant	Fruit	Sambucus nigra	FooDB	31437929
Plant		Phaseolus lunatus	FooDB	31437929
Plant		Artocarpus heterophyllus	FooDB	31437929
Plant	Seed oil	Camellia sinensis	FooDB	31437929
Plant	Fruit	Juglans nigra	FooDB	31437929
Plant		Prunus virginiana	FooDB	31437929
Plant		Musa acuminata	FooDB	31437929
Plant		Macadamia tetraphylla	FooDB	31437929
Plant	Leaves	Cajanus cajan	FooDB	31437929
Plant		Lagenaria siceraria	FooDB	31437929
Plant		Carissa macrocarpa	FooDB	31437929
Plant		Phyllostachys edulis	FooDB	31437929
Plant	Seed	Pistacia vera	FooDB	31437929
Plant	Leaves	Brassica juncea	FooDB	31437929
Plant		Averrhoa carambola	FooDB	31437929
Plant		Prunus domestica	FooDB	31437929
Plant		Prunus armeniaca	FooDB	31437929
Plant		Allium schoenoprasum	FooDB	31437929
Plant		Sorbus aucuparia	FooDB	31437929
Plant	Leaves	Coriandrum sativum	FooDB	31437929
Plant		Ribes nigrum	FooDB	31437929
Plant		Actinidia chinensis	FooDB	31437929
Plant	Leaves	Taraxacum officinale	FooDB	31437929
Plant		Nelumbo nucifera	FooDB	31437929
Plant		Brassica oleracea var. costata	FooDB	31437929
Plant		Panax	FooDB	31437929
Plant		Petroselinum crispum	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant		Helianthus annuus	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant		Luffa aegyptiaca	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Seed	Trigonella foenum-graecum	FooDB	31437929
Plant		Vigna umbellata	FooDB	31437929
Plant		Carthamus tinctorius	FooDB	31437929
Plant		Rubus occidentalis	FooDB	31437929
Plant		Cicer arietinum	FooDB	31437929
Plant		Allium fistulosum	FooDB	31437929
Plant		Capsicum	FooDB	31437929
Plant		Lupinus	FooDB	31437929
Plant		Medicago sativa	FooDB	31437929
Plant		Tilia cordata	FooDB	31437929
Plant		Vaccinium alaskaense	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant	Nut	Carya illinoinensis	FooDB	31437929
Plant	Plant	Artemisia vulgaris	FooDB	31437929
Plant	Seed	Pimpinella anisum	FooDB	31437929
Plant		Prunus persica var. nucipersica	FooDB	31437929
Plant		Durio zibethinus	FooDB	31437929
Plant		Lentinus edodes	FooDB	31437929
Plant		Eriobotrya japonica	FooDB	31437929
Plant		Brassica napus var. pabularia	FooDB	31437929
Plant	Plant	Prunus cerasus	FooDB	31437929
Plant	Seed	Pisum sativum	FooDB	31437929
Plant		Ribes glandulosum	FooDB	31437929
Plant	Leaves	Ocimum basilicum	FooDB	31437929
Plant	Nut	Juglans regia	FooDB	31437929
Plant	Leaves	Brassica rapa var. rapa	FooDB	31437929
Plant		Verbena officinalis	FooDB	31437929
Plant		Vaccinium oxycoccos	FooDB	31437929
Plant		Rumex acetosa	FooDB	31437929
Plant		Artemisia vulgaris	FooDB	31437929
Plant		Aloysia triphylla	FooDB	31437929
Plant		Pyrus pyrifolia	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Vaccinium parvifolium	FooDB	31437929
Plant	Plant	Allium sativum l. var. sativum	FooDB	31437929
Plant		Capsicum chinense	FooDB	31437929
Plant	Nut	Corylus avellana	FooDB	31437929
Plant		Brassica oleracea var. capitata	FooDB	31437929
Plant		Vaccinium myrtillus	FooDB	31437929
Plant		Vaccinium reticulatum	FooDB	31437929
Plant		Solanum quitoense	FooDB	31437929
Plant		Theobroma grandiflorum	FooDB	31437929
Plant		Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Leaves	Lactuca sativa	FooDB	31437929
Plant	Plant	Artemisia dracunculus	FooDB	31437929
Plant		Corylus avellana	FooDB	31437929
Plant			FooDB	31437929
Plant		Citrus japonica	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Corylus avellana	FooDB	31437929
Plant	Oil		FooDB	31437929
Plant		Perideridia oregana	FooDB	31437929
Plant		Vaccinium arboreum	FooDB	31437929
Plant		Prunus avium	FooDB	31437929
Plant		Pouteria sapota	FooDB	31437929
Plant		Wasabia japonica	FooDB	31437929
Plant		Origanum onites	FooDB	31437929
Plant	Rhizome	Curcuma longa	FooDB	31437929
Plant	Plant	Chenopodium album	FooDB	31437929
Plant		Grifola frondosa	FooDB	31437929
Plant	Fruit	Punica granatum	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant		Viburnum edule	FooDB	31437929
Plant		Juglans regia	FooDB	31437929
Plant		Morchellaceae	FooDB	31437929
Plant		Dioscorea	FooDB	31437929
Plant		Vaccinium uliginosum	FooDB	31437929
Plant		Eragrostis tef	FooDB	31437929
Plant		Rubus ursinus x idaeus	FooDB	31437929
Plant	Seed oil	Solanum melongena	FooDB	31437929
Plant		Castanea	FooDB	31437929
Plant	Seed	Phaseolus vulgaris	FooDB	31437929
Plant		Cirsium	FooDB	31437929
Plant	Pericarp	Citrus reticulata	FooDB	31437929
Plant		Opuntia	FooDB	31437929
Plant		Beta vulgaris var. rubra	FooDB	31437929
Plant		Raphanus sativus var. sativus	FooDB	31437929
Plant		Colocasia esculenta	FooDB	31437929
Plant		Anthriscus cerefolium	FooDB	31437929
Plant		Solanum melongena	FooDB	31437929
Plant		Prunus persica var. persica	FooDB	31437929
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant		Pachyrhizus erosus	FooDB	31437929
Plant		Lupinus albus	FooDB	31437929
Plant	Seed	Citrullus lanatus	FooDB	31437929
Plant	Root	Curcuma longa	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant		Elaeis	FooDB	31437929
Plant		Pistacia vera	FooDB	31437929
Plant	Fruit	Piper nigrum	FooDB	31437929
Plant	Bark	Cinnamomum verum	FooDB	31437929
Plant		Dysphania ambrosioides	FooDB	31437929
Plant		Cinnamomum	FooDB	31437929
Plant		Ribes uva-crispa	FooDB	31437929
Plant		Raphanus sativus var. niger	FooDB	31437929
Plant	Seed	Annona cherimola	FooDB	31437929
Plant		Photinia melanocarpa	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant	Seed	Vitellaria paradoxa	FooDB	31437929
Plant		Vaccinium	FooDB	31437929
Plant	Nut	Juglans nigra	FooDB	31437929
Plant		Lablab purpureus	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant		Crocus sativus	FooDB	31437929
Plant	Seed oil	Cocos nucifera	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Syzygium jambos	FooDB	31437929
Plant		Salix pulchra	FooDB	31437929
Plant		Citrus maxima	FooDB	31437929
Plant		Castanea sativa	FooDB	31437929
Plant		Fagus	FooDB	31437929
Plant		Carya illinoinensis	FooDB	31437929
Plant		Cydonia oblonga	FooDB	31437929
Plant	Seed	Elettaria cardamomum	FooDB	31437929
Plant		Opuntia cochenillifera	FooDB	31437929
Plant		Capsicum annuum	FooDB	31437929
Plant		Vaccinium ovatum	FooDB	31437929
Plant		Thymus pulegioides	FooDB	31437929
Plant		Phaseolus coccineus	FooDB	31437929
Plant		Mespilus germanica	FooDB	31437929
Plant	Oil		FooDB	31437929
Plant		Tamarindus indica	FooDB	31437929
Plant		Brassica rapa var. perviridis	FooDB	31437929
Plant	Seed	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Aril	Myristica fragrans	FooDB	31437929
Plant		Malus pumila	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant		Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Mentha aquatica	FooDB	31437929
Plant		Salvia elegans	FooDB	31437929
Plant		Mentha	FooDB	31437929
Plant		Sagittaria latifolia	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Oil		FooDB	31437929
Plant		Sambucus	FooDB	31437929
Plant		Syzygium cumini	FooDB	31437929
Plant		Psidium guajava	FooDB	31437929
Plant		Ribes rubrum	FooDB	31437929
Plant	Fruit	Persea americana	FooDB	31437929
Plant	Fruit	Capsicum annuum var. annuum	FooDB	31437929
Plant		Olea europaea	FooDB	31437929
Plant		Typha angustifolia	FooDB	31437929
Plant		Cucurbita maxima	FooDB	31437929
Plant		Tilia tomentosa	FooDB	31437929
Plant		Empetrum nigrum	FooDB	31437929
Plant		Myrica rubra	FooDB	31437929
Plant		Valerianella locusta	FooDB	31437929
Plant		Chenopodium quinoa	FooDB	31437929
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant		Sisymbrium	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant		Vaccinium vitis-idaea	FooDB	31437929
Plant		Vanilla	FooDB	31437929
Plant	Leaves	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Seed	Carum carvi	FooDB	31437929
Plant		Carya	FooDB	31437929
Plant		Physalis philadelphica var. immaculata	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant		Borago officinalis	FooDB	31437929
Plant		Manihot esculenta	FooDB	31437929
Plant	Wood	Tilia	FooDB	31437929
Plant		Raphanus sativus	FooDB	31437929
Plant		Scorzonera hispanica	FooDB	31437929
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant		Hyssopus officinalis	FooDB	31437929
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant		Angelica keiskei	FooDB	31437929
Plant		Beta vulgaris ssp. cicla	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant		Ipomoea aquatica	FooDB	31437929
Plant	Nut	Macadamia	FooDB	31437929
Plant	Plant	Vitis vinifera	FooDB	31437929
Plant		Rubus spectabilis	FooDB	31437929
Plant	Seed	Ceratonia siliqua	FooDB	31437929
Plant	Fruit	Syzygium aromaticum	FooDB	31437929
Plant		Persea americana	FooDB	31437929
Plant	Bulb	Allium cepa	FooDB	31437929
Plant		Allium sativum	FooDB	31437929
Plant	Nut	Macadamia tetraphylla	FooDB	31437929
Plant		Sinapis alba	FooDB	31437929
Plant	Seed	Lactuca sativa	FooDB	31437929
Plant		Fragaria x ananassa	FooDB	31437929
Plant	Plant	Satureja hortensis	FooDB	31437929
Plant		Brassica ruvo	FooDB	31437929
Plant	Oil	Linum usitatissimum	FooDB	31437929
Plant		Pyrus communis	FooDB	31437929
Plant		Rubus idaeus	FooDB	31437929
Plant		Morus nigra	FooDB	31437929
Plant		Apium graveolens var. secalinum	FooDB	31437929
Plant	Plant	Origanum vulgare	FooDB	31437929
Plant	Seed	Theobroma cacao	FooDB	31437929
Plant		Cymbopogon citratus	FooDB	31437929
Plant		Cichorium intybus var. foliosum	FooDB	31437929
Plant		Papaver	FooDB	31437929
Plant		Citrus sinensis	FooDB	31437929
Plant	Fruit	Oenothera biennis	FooDB	31437929
Plant		Solanum lycopersicum	FooDB	31437929
Plant		Pinus edulis	FooDB	31437929
Plant		Apium graveolens var. rapaceum	FooDB	31437929
Plant		Passiflora edulis	FooDB	31437929
Plant		Opuntia macrorhiza	FooDB	31437929
Plant	Seed	Vicia faba	FooDB	31437929
Plant	Leaves	Ginkgo biloba	FooDB	31437929
Plant		Capsicum annuum	FooDB	31437929
Plant		Manilkara zapota	FooDB	31437929
Plant		Allium cepa	FooDB	31437929
Plant		Malus	FooDB	31437929
Plant		Juglans	FooDB	31437929
Plant		Prunus domestica	FooDB	31437929
Plant		Mangifera indica	FooDB	31437929
Plant	Leaves	Satureja montana	FooDB	31437929
Plant		Musa acuminata	FooDB	31437929
Plant		Ribes nigrum	FooDB	31437929
Plant			FooDB	31437929
Plant		Chamaemelum nobile	FooDB	31437929
Plant		Auricularia auricula-judae	FooDB	31437929
Plant	Sprout seedling	Petroselinum crispum	FooDB	31437929
Plant		Laurus nobilis	FooDB	31437929
Plant	Plant	Cucumis sativus	FooDB	31437929
Plant		Attalea speciosa	FooDB	31437929
Plant		Juglans ailanthifolia	FooDB	31437929
Plant		Polygonum alpinum	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant		Melissa officinalis	FooDB	31437929
Plant		Hippophae rhamnoides	FooDB	31437929
Plant		Pediomelum esculentum	FooDB	31437929
Plant	Seed	Linum usitatissimum	FooDB	31437929
Plant		Auricularia polytricha	FooDB	31437929
Plant		Camellia oleifera	FooDB	31437929
Plant		Bertholletia excelsa	FooDB	31437929
Plant		Chrysanthemum coronarium	FooDB	31437929
Plant		Eleocharis dulcis	FooDB	31437929
Plant		Vaccinium corymbosum	FooDB	31437929
Plant		Prunus armeniaca	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant		Actinidia chinensis	FooDB	31437929
Plant	Sprout seedling	Prunus dulcis	FooDB	31437929
Plant	Seed oil		FooDB	31437929
Plant		Rubus arcticus	FooDB	31437929
Plant		Medicago sativa	FooDB	31437929
Plant		Linum usitatissimum	FooDB	31437929
Plant		Brassica napus var. napus	FooDB	31437929
Plant	Seed oil		FooDB	31437929
Plant	Seed	Vigna radiata	FooDB	31437929
Plant		Vigna mungo	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant		Rumex articus	FooDB	31437929
Plant		Anethum graveolens	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929
Plant		Hibiscus sabdariffa	FooDB	31437929
Plant		Benincasa hispida	FooDB	31437929
Plant		Anacardium occidentale	FooDB	31437929
Plant		Canarium ovatum	FooDB	31437929
Plant		Ribes aureum var. villosum	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant	Seed	Foeniculum vulgare	FooDB	31437929
Plant	Fruit essential oil	Salvia officinalis	FooDB	31437929
Plant		Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Seed	Cucumis melo	FooDB	31437929
Plant		Vaccinium macrocarpon	FooDB	31437929
Plant		Brassica oleracea var. gongylodes	FooDB	31437929
Plant		Juglans cinerea	FooDB	31437929
Plant		Eruca vesicaria ssp. sativa	FooDB	31437929
Plant		Artocarpus altilis	FooDB	31437929
Plant		Metroxylon sagu	FooDB	31437929
Plant	Leaves	Salvia officinalis	FooDB	31437929
Plant		Vigna unguiculata	FooDB	31437929
Plant		Cynara scolymus	FooDB	31437929
Plant		Cyathea	FooDB	31437929
Plant	Fruit	Momordica charantia	FooDB	31437929
Plant		Vitis rotundifolia	FooDB	31437929
Plant		Brosimum alicastrum	FooDB	31437929
Plant		Psidium cattleianum	FooDB	31437929
Plant	Plant	Arachis hypogaea	FooDB	31437929
Plant		Diospyros kaki	FooDB	31437929
Plant		Citrus x paradisi	FooDB	31437929
Plant	Root	Daucus carota	FooDB	31437929
Plant		Virola surinamensis	FooDB	31437929
Plant		Castanea mollissima	FooDB	31437929
Plant	Seed	Vigna angularis	FooDB	31437929
Plant		Morus	FooDB	31437929
Plant		Lepidium sativum	FooDB	31437929
Plant		Vitis labrusca	FooDB	31437929
Plant		Beta vulgaris var. rubra	FooDB	31437929
Plant	Leaves	Thymus vulgaris	FooDB	31437929
Plant		Phytolacca americana	FooDB	31437929
Plant		Daucus carota ssp. sativus	FooDB	31437929
Plant	Oil		FooDB	31437929
Plant		Helianthus tuberosus	FooDB	31437929
Plant		Tetragonia tetragonioides	FooDB	31437929
Plant	Nut	Pinus	FooDB	31437929
Plant		Cucumis metuliferus	FooDB	31437929
Plant		Myrica	FooDB	31437929
Plant		Nephelium lappaceum	FooDB	31437929
Plant		Castanea crenata	FooDB	31437929
Plant	Seed	Prunus persica	FooDB	31437929
Plant	Fruit	Musa x paradisiaca	FooDB	31437929
Plant		Litchi chinensis	FooDB	31437929
Plant		Quercus	FooDB	31437929
Plant	Plant	Annona muricata	FooDB	31437929
Plant		Vaccinium angustifolium	FooDB	31437929
Plant		Malpighia emarginata	FooDB	31437929
Plant	Seed	Helianthus annuus	FooDB	31437929
Plant		Physalis	FooDB	31437929
Plant	Oil		FooDB	31437929
Plant	Fruit	Phoenix dactylifera	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant		Thelesperma	FooDB	31437929
Plant	Seed	Coffea arabica	FooDB	31437929
Plant		Brassica oleracea var. sabauda	FooDB	31437929
Plant	Seed	Nuphar lutea	FooDB	31437929
Plant		Brassica napus	FooDB	31437929
Plant		Asparagus officinalis	FooDB	31437929
Plant		Chamerion angustifolium	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant		Vaccinium elliottii	FooDB	31437929
Plant	Root	Abelmoschus esculentus	FooDB	31437929
Plant		Levisticum officinale	FooDB	31437929
Plant	Seed	Cuminum cyminum	FooDB	31437929
Plant		Piper nigrum	FooDB	31437929
Plant		Ziziphus zizyphus	FooDB	31437929
Plant	Root	Zingiber officinale	FooDB	31437929
Plant		Dimocarpus longan	FooDB	31437929
Plant		Citrus aurantiifolia	FooDB	31437929
Plant		Salvia hispanica	FooDB	31437929
Plant	Seed oil		FooDB	31437929
Plant		Cynara cardunculus	FooDB	31437929
Plant	Fruit	Citrus limon	FooDB	31437929
Plant		Pangium edule	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Brassica oleracea var. viridis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	46.8	1.2			uM	Adult (>18 years old)	Both	Phytosterolemia	HMDB	7595097
Human Urine	Detected and Quantified	0.00003	0.00003			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	17613052
Human Blood	Detected and Quantified	5.573	0.727			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	7595097
Human Blood	Detected and Quantified	11.15		0.24	55.00	uM	Children (1-13 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Feces	Detected but not Quantified						Infant (0-1 year old)	NULL	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0000937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Stigmasterol

METLIN ID

168

PubChem Compound

5280794

PDB ID

Not Available

ChEBI ID

28824

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Morin RJ, Elms NJ: Rapid microanalysis of cholesterol in bile and serum by gas chromatography. Ann Clin Lab Sci. 1975 Jan-Feb;5(1):52-6. [PubMed:1111441 ]
Miettinen TA: Phytosterolaemia, xanthomatosis and premature atherosclerotic arterial disease: a case with high plant sterol absorption, impaired sterol elimination and low cholesterol synthesis. Eur J Clin Invest. 1980 Feb;10(1):27-35. doi: 10.1111/j.1365-2362.1980.tb00006.x. [PubMed:6768564 ]
Phillips KM, Ruggio DM, Bailey JA: Precise quantitative determination of phytosterols, stanols, and cholesterol metabolites in human serum by capillary gas-liquid chromatography. J Chromatogr B Biomed Sci Appl. 1999 Sep 10;732(1):17-29. doi: 10.1016/s0378-4347(99)00257-1. [PubMed:10517218 ]
Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. doi: 10.1016/s1570-0232(03)00277-0. [PubMed:12829005 ]
Valsta LM, Lemstrom A, Ovaskainen ML, Lampi AM, Toivo J, Korhonen T, Piironen V: Estimation of plant sterol and cholesterol intake in Finland: quality of new values and their effect on intake. Br J Nutr. 2004 Oct;92(4):671-8. doi: 10.1079/bjn20041234. [PubMed:15522137 ]
Noblet JA, Young DL, Zeng EY, Ensari S: Use of fecal steroids to infer the sources of fecal indicator bacteria in the Lower Santa Ana River Watershed, California: sewage is unlikely a significant source. Environ Sci Technol. 2004 Nov 15;38(22):6002-8. doi: 10.1021/es049799v. [PubMed:15573599 ]
Urech K, Scher JM, Hostanska K, Becker H: Apoptosis inducing activity of viscin, a lipophilic extract from Viscum album L. J Pharm Pharmacol. 2005 Jan;57(1):101-9. doi: 10.1211/0022357055083. [PubMed:15638998 ]
Triana J, Lopez M, Perez FJ, Gonzalez-Platas J, Quintana J, Estevez F, Leon F, Bermejo J: Sesquiterpenoids from Pulicaria canariensis and their cytotoxic activities. J Nat Prod. 2005 Apr;68(4):523-31. doi: 10.1021/np0496183. [PubMed:15844941 ]
Kabouche A, Boutaghane N, Kabouche Z, Seguin E, Tillequin F, Benlabed K: Components and antibacterial activity of the roots of Salvia jaminiana. Fitoterapia. 2005 Jul;76(5):450-2. doi: 10.1016/j.fitote.2005.03.011. [PubMed:15893885 ]

Showing metabocard for Stigmasterol (MMDBc0000559)

MOL for #<Metabolite:0x00007f55b0137cb8>

3D MOL for #<Metabolite:0x00007f55b0137cb8>

3D SDF for #<Metabolite:0x00007f55b0137cb8>

3D-SDF for #<Metabolite:0x00007f55b0137cb8>

PDB for #<Metabolite:0x00007f55b0137cb8>

3D PDB for #<Metabolite:0x00007f55b0137cb8>

SMILES for #<Metabolite:0x00007f55b0137cb8>

INCHI for #<Metabolite:0x00007f55b0137cb8>

Structure for #<Metabolite:0x00007f55b0137cb8>

3D Structure for #<Metabolite:0x00007f55b0137cb8>