MiMeDB: Showing metabocard for Campesterol (MMDBc0000417)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:37:17 UTC

Update Date

2024-04-30 19:32:19 UTC

Metabolite ID

MMDBc0000417

Metabolite Identification

Common Name

Campesterol

Description

Campesterol is a phytosterol, meaning it is a 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. -- Wikipedia .

Structure

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


  Mrv1652309272007282D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5493 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8371 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9997.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9784 9999.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9783 9999.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7630 9998.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763010001.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478710001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010001.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.623710001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710000.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010002.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049410001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11  3  1  1  0  0  0
  8 13  1  0  0  0  0
 13  4  1  6  0  0  0
 18  5  1  1  0  0  0
 12 15  1  0  0  0  0
  9 14  1  0  0  0  0
 14  2  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 32  1  6  0  0  0
 25 26  1  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
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  6  1  6  0  0  0
 18 20  1  0  0  0  0
  7 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END

HMDB0002869
     RDKit          3D
Campesterol
 77 80  0  0  0  0  0  0  0  0999 V2000
    5.7322    1.9647   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514    1.2922    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    1.4529    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -0.1488    0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4338   -0.9952   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.4561    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.0101    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.4148    1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4270    0.2953    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.0444    0.1880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4583   -0.6675   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -0.9649   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.2613   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2392   -0.7014   -0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8409   -0.7492   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -0.9789   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.5440   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -0.8164   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    0.5320   -0.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4481    0.2911   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    1.5229   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    1.6399   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.2220    0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9569   -0.2318    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.2808    0.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3865    0.0203    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.2276    1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.4952    0.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012   -1.9628    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.2932   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    2.4547   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    2.8173   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    1.8689    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    1.6050   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    0.5370    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436    2.3329    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -0.5207    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -0.8636   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -0.8403   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -2.0655   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.0132    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.5728    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.3495   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.1322    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.5083    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.2005    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.3470    3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.7287    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.1259    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.5954   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    0.0657   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.5770   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -2.0537   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.8234   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.7065   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.1376   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -1.6239   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -1.5557   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701   -1.5006   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7811   -1.3100   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2718    0.8902   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6564   -0.6573   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8854    1.4256    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.5352   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    2.2743    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.0864   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -0.4002    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.1877    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.6177    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    1.3121   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    0.6095    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.0820    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    1.2826    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.2746    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -2.0184    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.4538    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.4868    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END


  Mrv1652309272007282D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5493 9999.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8371 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9997.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9997.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9998.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9784 9999.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9783 9999.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7630 9998.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763010001.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478710001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010001.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.623710001.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710000.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010002.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049410001.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11  3  1  1  0  0  0
  8 13  1  0  0  0  0
 13  4  1  6  0  0  0
 18  5  1  1  0  0  0
 12 15  1  0  0  0  0
  9 14  1  0  0  0  0
 14  2  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 32  1  6  0  0  0
 25 26  1  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
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  6  1  6  0  0  0
 18 20  1  0  0  0  0
  7 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000417

> <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)CC[C@@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
SGNBVLSWZMBQTH-PODYLUTMSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.691

> <EXACT_MASS>
400.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.305049785248436

> <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,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.399908127000002

> <ALOGPS_LOGS>
-7.26

> <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>
125.16509999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0002869
     RDKit          3D
Campesterol
 77 80  0  0  0  0  0  0  0  0999 V2000
    5.7322    1.9647   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514    1.2922    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    1.4529    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -0.1488    0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4338   -0.9952   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.4561    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.0101    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.4148    1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4270    0.2953    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.0444    0.1880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4583   -0.6675   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -0.9649   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.2613   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2392   -0.7014   -0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8409   -0.7492   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -0.9789   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.5440   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -0.8164   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    0.5320   -0.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4481    0.2911   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    1.5229   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    1.6399   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.2220    0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9569   -0.2318    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.2808    0.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3865    0.0203    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.2276    1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.4952    0.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012   -1.9628    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.2932   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    2.4547   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    2.8173   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    1.8689    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    1.6050   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    0.5370    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436    2.3329    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -0.5207    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -0.8636   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -0.8403   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -2.0655   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.0132    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.5728    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.3495   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.1322    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.5083    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.2005    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.3470    3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.7287    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.1259    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.5954   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    0.0657   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.5770   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -2.0537   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.8234   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.7065   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.1376   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -1.6239   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -1.5557   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701   -1.5006   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7811   -1.3100   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2718    0.8902   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6564   -0.6573   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8854    1.4256    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.5352   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    2.2743    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.0864   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -0.4002    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.1877    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.6177    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    1.3121   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    0.6095    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.0820    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    1.2826    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.2746    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -2.0184    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.4538    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.4868    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  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    8666.6228668.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338665.847   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368661.984   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9638663.543   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8665.2928665.847   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.6228663.543   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8665.2928667.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.9598666.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.3028665.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.9688664.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.9688662.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.3028661.991   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9638665.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6298664.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.6298662.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9638661.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.2978662.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2978664.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6268666.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6268665.089   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0918664.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9968665.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0918667.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0918668.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4278669.411   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.7598668.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.0958669.411   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8673.4318668.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8674.7638669.411   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4318667.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8672.0958670.951   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.7598669.411   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0    8669.4278667.871   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   14                                                            
CONECT    3   11                                                            
CONECT    4   13                                                            
CONECT    5   18                                                            
CONECT    6   20                                                            
CONECT    7    8   19                                                       
CONECT    8    7   13                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    3                                                  
CONECT   12   11   15                                                       
CONECT   13   14   18    8    4                                             
CONECT   14   13   15    9    2                                             
CONECT   15   14   16   12                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17    5   20                                             
CONECT   19   20   23    7    1                                             
CONECT   20   19   21    6   18                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   33   19   22                                             
CONECT   24   23   25   32                                                  
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                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0002869
HETATM    1  C1  UNL     1       5.732   1.965  -0.747  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.451   1.292   0.377  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.961   1.453   0.224  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.127  -0.149   0.577  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.434  -0.995  -0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.783  -0.456   1.132  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.623   0.010   0.324  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.331  -0.415   1.067  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.427   0.295   2.399  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.222   0.044   0.188  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.458  -0.667  -1.169  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.087  -0.965  -1.733  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.810  -0.261  -0.794  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.239  -0.701  -0.790  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.841  -0.749  -2.150  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.302  -0.979  -2.023  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.009  -0.544  -1.017  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.463  -0.816  -0.969  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.147   0.532  -0.906  1.00  0.00           C  
HETATM   20  O1  UNL     1      -8.448   0.291  -0.431  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.510   1.523  -0.007  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.020   1.640  -0.088  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.412   0.222   0.084  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.957  -0.232   1.437  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.940   0.281   0.124  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.386   0.020   1.505  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.890   0.228   1.584  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.149  -0.495   0.530  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.001  -1.963   0.856  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.183   1.293  -1.426  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.505   2.455  -1.414  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.088   2.817  -0.430  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.203   1.869   1.305  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.243   1.605  -0.846  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.472   0.537   0.609  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.344   2.333   0.770  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.869  -0.521   1.361  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.647  -0.864  -1.389  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.456  -0.840  -0.994  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.383  -2.065  -0.282  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.688  -0.013   2.163  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.695  -1.573   1.198  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.605  -0.350  -0.705  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.607   1.132   0.355  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.387  -1.508   1.143  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.110   1.200   2.336  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.882  -0.347   3.183  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.467   0.729   2.736  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.200   1.126   0.091  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.014  -1.595  -1.052  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.940   0.066  -1.847  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.007  -0.577  -2.785  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.107  -2.054  -1.811  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.779   0.823  -1.003  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.371  -1.707  -0.324  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.607   0.138  -2.774  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.366  -1.624  -2.684  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.760  -1.556  -2.856  1.00  0.00           H  
HETATM   59  H30 UNL     1      -6.770  -1.501  -0.158  1.00  0.00           H  
HETATM   60  H31 UNL     1      -6.781  -1.310  -1.911  1.00  0.00           H  
HETATM   61  H32 UNL     1      -7.272   0.890  -1.949  1.00  0.00           H  
HETATM   62  H33 UNL     1      -8.656  -0.657  -0.350  1.00  0.00           H  
HETATM   63  H34 UNL     1      -6.885   1.426   1.053  1.00  0.00           H  
HETATM   64  H35 UNL     1      -6.911   2.535  -0.316  1.00  0.00           H  
HETATM   65  H36 UNL     1      -4.678   2.274   0.739  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.723   2.086  -1.035  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.057  -0.400   1.386  1.00  0.00           H  
HETATM   68  H39 UNL     1      -4.531  -1.188   1.763  1.00  0.00           H  
HETATM   69  H40 UNL     1      -4.831   0.618   2.127  1.00  0.00           H  
HETATM   70  H41 UNL     1      -2.592   1.312  -0.184  1.00  0.00           H  
HETATM   71  H42 UNL     1      -2.828   0.610   2.304  1.00  0.00           H  
HETATM   72  H43 UNL     1      -2.528  -1.082   1.709  1.00  0.00           H  
HETATM   73  H44 UNL     1      -0.618   1.283   1.699  1.00  0.00           H  
HETATM   74  H45 UNL     1      -0.608  -0.275   2.568  1.00  0.00           H  
HETATM   75  H46 UNL     1       0.537  -2.018   1.828  1.00  0.00           H  
HETATM   76  H47 UNL     1      -0.982  -2.454   1.030  1.00  0.00           H  
HETATM   77  H48 UNL     1       0.606  -2.487   0.114  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   28   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   28   54
CONECT   14   15   25   55
CONECT   15   16   56   57
CONECT   16   17   17   58
CONECT   17   18   23
CONECT   18   19   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29
CONECT   29   75   76   77
END

HMDB0002869
     RDKit          3D
Campesterol
 77 80  0  0  0  0  0  0  0  0999 V2000
    5.7322    1.9647   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514    1.2922    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    1.4529    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   -0.1488    0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4338   -0.9952   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -0.4561    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.0101    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.4148    1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4270    0.2953    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.0444    0.1880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4583   -0.6675   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -0.9649   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.2613   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2392   -0.7014   -0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8409   -0.7492   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -0.9789   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.5440   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -0.8164   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    0.5320   -0.9059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4481    0.2911   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    1.5229   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201    1.6399   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.2220    0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9569   -0.2318    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.2808    0.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3865    0.0203    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.2276    1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.4952    0.5303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012   -1.9628    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.2932   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    2.4547   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    2.8173   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    1.8689    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    1.6050   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    0.5370    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436    2.3329    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -0.5207    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -0.8636   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -0.8403   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -2.0655   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.0132    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949   -1.5728    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.3495   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.1322    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -1.5083    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.2005    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.3470    3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.7287    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.1259    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -1.5954   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    0.0657   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.5770   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -2.0537   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.8234   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.7065   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.1376   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -1.6239   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -1.5557   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7701   -1.5006   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7811   -1.3100   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2718    0.8902   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6564   -0.6573   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8854    1.4256    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.5352   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    2.2743    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.0864   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -0.4002    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.1877    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.6177    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    1.3121   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    0.6095    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.0820    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    1.2826    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.2746    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -2.0184    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.4538    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -2.4868    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END

Synonyms

Value	Source
(24R)Ergost-5-en-3beta-ol	ChEBI
(24R)Ergost-5-en-3b-ol	Generator
(24R)Ergost-5-en-3β-ol	Generator
22,23-Dihydrobrassicasterol	HMDB
Campesterol, (3beta)-isomer	HMDB
Ergost-5-en-3 beta- ol, 24 epimer	HMDB
24 alpha-Methylcholest-5-en-3 beta-ol	HMDB
24-Methylcholesterol	HMDB
Campesterol, (3beta,24xi)-isomer	HMDB
(24R)-24-Methylcholest-5-en-3beta-ol	HMDB
(24R)-24-Methylcholest-5-en-3β-ol	HMDB
(24R)-5-Ergosten-3beta-ol	HMDB
(24R)-5-Ergosten-3β-ol	HMDB
(24R)-Methylcholest-5-en-3beta-ol	HMDB
(24R)-Methylcholest-5-en-3β-ol	HMDB
(3beta,24R)-Ergost-5-en-3-ol	HMDB
(3Β,24R)-ergost-5-en-3-ol	HMDB
24(R)-Methylcholesterol	HMDB
24alpha-Methyl-5-cholesten-3beta-ol	HMDB
24alpha-Methylcholesterol	HMDB
24Α-methyl-5-cholesten-3β-ol	HMDB
24Α-methylcholesterol	HMDB
Campasterol	HMDB
Campesterin	HMDB
delta5-24-Isoergosten-3beta-ol	HMDB
Δ5-24-isoergosten-3β-ol	HMDB
(24R)-Ergost-5-en-3beta-ol	HMDB
(24R)-Ergost-5-en-3β-ol	HMDB
Campesterol	HMDB

Molecular Formula

C₂₈H₄₈O

Average Mass

400.691

Monoisotopic Mass

400.370516166

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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)CC[C@@H](C)C(C)C

InChI Identifier

InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChI Key

SGNBVLSWZMBQTH-PODYLUTMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-sterol (CHEBI:28623 )
phytosterols (CHEBI:28623 )
ergostane (C01789 )
Ergosterols and C24-methyl derivatives (C01789 )
Campestane and derivatives (C01789 )
Ergosterols and C24-methyl derivatives (LMST01030097 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	6.81	ALOGPS
logP	7.4	ChemAxon
logS	-7.3	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	125.17 m³·mol⁻¹	ChemAxon
Polarizability	52.31 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

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Kidney
Skeletal Muscle
Urine

Tissue Locations

Kidney
Skeletal Muscle

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
MMDBp0193971	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2	Unknown	P26439	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	1		Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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	601.94	6.49			uM	Adult (>18 years old)	Both	Phytosterolemia	HMDB	7595097
Human Urine	Detected and Quantified	0.00013	0.000049			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	17613052
Human Blood	Detected and Quantified	1.35	0.014			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Blood	Detected and Quantified	6.46	0.051			uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Blood	Detected and Quantified	7.462	7.487			uM	Adult (>18 years old)	Female	Normal	HMDB	11432711
Human Blood	Detected and Quantified	17.23		0.24	87.0	uM	Adult (>18 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 Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
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

HMDB0002869

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

Campesterol

METLIN ID

Not Available

PubChem Compound

173183

PDB ID

Not Available

ChEBI ID

28623

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kuriyama M, Fujiyama J, Kasama T, Osame M: High levels of plant sterols and cholesterol precursors in cerebrotendinous xanthomatosis. J Lipid Res. 1991 Feb;32(2):223-9. [PubMed:2066659 ]
Dayal B, Tint GS, Batta AK, Speck J, Khachadurian AK, Shefer S, Salen G: Identification of 5 alpha-stanols in patients with sitosterolemia and xanthomatosis: stereochemistry of the protonolysis of steroidal organoboranes. Steroids. 1982 Aug;40(2):233-43. doi: 10.1016/0039-128x(82)90036-8. [PubMed:6297129 ]
Locker PK, Jungbluth GL, Francom SF, Hughes GS Jr: Lifibrol: a novel lipid-lowering drug for the therapy of hypercholesterolemia. Lifibrol Study Group. Clin Pharmacol Ther. 1995 Jan;57(1):73-88. doi: 10.1016/0009-9236(95)90269-4. [PubMed:7828385 ]
Miettinen TE, Kesaniemi YA, Gylling H, Jarvinen H, Silvennoinen E, Miettinen TA: Noncholesterol sterols in bile and stones of patients with cholesterol and pigment stones. Hepatology. 1996 Feb;23(2):274-80. doi: 10.1002/hep.510230212. [PubMed:8591852 ]
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 ]
Paiva H, Thelen KM, Van Coster R, Smet J, De Paepe B, Mattila KM, Laakso J, Lehtimaki T, von Bergmann K, Lutjohann D, Laaksonen R: High-dose statins and skeletal muscle metabolism in humans: a randomized, controlled trial. Clin Pharmacol Ther. 2005 Jul;78(1):60-8. doi: 10.1016/j.clpt.2005.03.006. [PubMed:16003294 ]
Siirtola A, Ketomaki A, Miettinen TA, Gylling H, Lehtimaki T, Holmberg C, Salo MK, Antikainen M: Cholesterol absorption and synthesis in pediatric kidney, liver, and heart transplant recipients. Transplantation. 2006 Feb 15;81(3):327-34. doi: 10.1097/01.tp.0000189173.46727.18. [PubMed:16477216 ]

Showing metabocard for Campesterol (MMDBc0000417)

MOL for #<Metabolite:0x00007f9236282628>

3D MOL for #<Metabolite:0x00007f9236282628>

3D SDF for #<Metabolite:0x00007f9236282628>

3D-SDF for #<Metabolite:0x00007f9236282628>

PDB for #<Metabolite:0x00007f9236282628>

3D PDB for #<Metabolite:0x00007f9236282628>

SMILES for #<Metabolite:0x00007f9236282628>

INCHI for #<Metabolite:0x00007f9236282628>

Structure for #<Metabolite:0x00007f9236282628>

3D Structure for #<Metabolite:0x00007f9236282628>