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
 9996.4095 9997.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9999.263810000.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.2638 9998.5744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10000.762910000.0668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10004.337310001.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.623610002.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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    3.0273    1.4189    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -6.3740    1.0741   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 30 78  1  0
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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 9996.4095 9997.7403    0.0000 C   0  0  1  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

Functional Ontology

Physical Properties

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

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

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:0x00007fb808538910>

3D MOL for #<Metabolite:0x00007fb808538910>

3D SDF for #<Metabolite:0x00007fb808538910>

3D-SDF for #<Metabolite:0x00007fb808538910>

PDB for #<Metabolite:0x00007fb808538910>

3D PDB for #<Metabolite:0x00007fb808538910>

SMILES for #<Metabolite:0x00007fb808538910>

INCHI for #<Metabolite:0x00007fb808538910>

Structure for #<Metabolite:0x00007fb808538910>

3D Structure for #<Metabolite:0x00007fb808538910>