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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:16:33 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062416

Secondary Accession Numbers

HMDB62416

Metabolite Identification

Common Name

5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol

Description

5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol, also known as 5β-cholestan-3α,7α,12α,24(S),27-pentol, is classified as a pentahydroxy bile acids, alcohol or a Pentahydroxy bile acids, alcohol derivative. Pentahydroxy bile acids, alcohols are bile acids, alcohols or derivatives bearing five hydroxyl groups. 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol is considered to be practically insoluble (in water) and relatively neutral

Structure

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


  Mrv1652303211707162D          

 43 46  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5909   -1.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8434   -2.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1405   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4995   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2643   -3.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3263   -4.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2024   -2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5463   -3.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7394   -3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 14 11  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
 14 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

HMDB0062416
     RDKit          3D
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.5415    0.1752   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.1186   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.0719    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.1348    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.0792   -1.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5748   -2.1595   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.5082   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -0.9192   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.3877    0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3327    1.5283   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.5208    1.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2834    1.8942    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    2.3074    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.0267    1.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1093    1.1838    0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6048   -0.1992    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5945   -1.0210   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.0164   -0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4454   -1.5576    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.3829    0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2971    1.1409   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.1298   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6330    0.1252   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -1.5301   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -1.4958   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446   -0.6260   -0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8417   -1.3309    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319    0.1060    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972    0.8233   -0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3694    1.9634    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    1.6753    1.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    0.6387    2.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    0.4531   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -0.8618   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    0.8707   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727    1.0971   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    0.7958    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.9667    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.5971    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -1.1026   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -2.9295   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.8588    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -2.5869   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.9656   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.7419    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.3928    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.1708   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    2.3144   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.0858    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.2162    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.6312    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.7933    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    2.6227    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    3.1383    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.3948    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8940   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.7066    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -2.0977   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -0.8918   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.6577   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5196    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.8561   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    2.2461   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    0.8792   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    0.4260   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.9173   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.8404   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -2.1568   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.9732    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742   -1.2126   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -2.5336   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463    0.1818   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041   -0.6753    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    0.8720    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.5803    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    1.2498   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    2.3008    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    2.8604    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    2.5853    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.7022    3.0703 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  6
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  6
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  6
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
M  END


  Mrv1652303211707162D          

 43 46  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5909   -1.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8434   -2.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1405   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4995   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2643   -3.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3263   -4.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2024   -2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5463   -3.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7394   -3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 14 11  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
 14 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062416

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
CPKBPCHJXMSTOE-CJKJGBPISA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.676

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.9680712358123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.2750059613333344

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.612970136762456

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770772715069377

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943471521350994

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.29689999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062416
     RDKit          3D
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.5415    0.1752   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.1186   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.0719    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.1348    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.0792   -1.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5748   -2.1595   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.5082   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -0.9192   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.3877    0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3327    1.5283   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.5208    1.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2834    1.8942    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    2.3074    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.0267    1.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1093    1.1838    0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6048   -0.1992    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5945   -1.0210   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4454   -1.5576    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2971    1.1409   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.1298   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6330    0.1252   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -1.5301   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -1.4958   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446   -0.6260   -0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8417   -1.3309    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319    0.1060    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972    0.8233   -0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3694    1.9634    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    1.6753    1.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    0.6387    2.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    0.4531   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -0.8618   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    0.8707   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727    1.0971   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    0.7958    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.9667    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.5971    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -1.1026   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -2.9295   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.8588    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -2.5869   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.9656   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.7419    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.3928    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.1708   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    2.3144   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.0858    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.2162    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.6312    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.7933    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    2.6227    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    3.1383    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.3948    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8940   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.7066    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -2.0977   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -0.8918   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.6577   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5196    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.8561   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    2.2461   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    0.8792   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    0.4260   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.9173   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.8404   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -2.1568   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.9732    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742   -1.2126   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -2.5336   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463    0.1818   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041   -0.6753    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    0.8720    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.5803    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    1.2498   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    2.3008    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    2.8604    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    2.5853    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.7022    3.0703 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  6
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  6
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  6
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  1
 32 80  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      13.059  -5.439   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.725  -4.669   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      14.393  -3.129   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      15.726  -2.359   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      18.394  -5.439   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      19.770  -3.060   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      23.974  -4.845   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      24.529  -2.236   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      27.066  -1.412   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      25.559  -1.092   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      28.493  -5.806   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      30.476  -7.591   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      26.511  -4.021   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      23.420  -7.454   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      21.913  -7.134   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16   42                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   42                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   34                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   26   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   20   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   14   18   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0062416
HETATM    1  C1  UNL     1       7.542   0.175  -1.698  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.384   0.119  -0.645  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.099  -0.072   0.698  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.147  -0.135   1.709  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.590  -1.079  -1.012  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.575  -2.159  -0.924  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.414  -1.508  -0.292  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.124  -0.919  -0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.829   0.388   0.537  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.333   1.528  -0.237  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.443   0.521   1.085  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.283   1.894   1.726  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.159   2.307   1.503  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.803   1.027   1.103  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.109   1.184   0.400  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.605  -0.199   0.038  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.595  -1.021  -0.670  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.239  -1.016  -0.010  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.445  -1.558   1.282  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.278   0.383   0.220  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.297   1.141  -1.064  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.899  -0.130  -0.677  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.633   0.125  -2.151  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.527  -1.530  -0.613  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.955  -1.496  -1.113  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.845  -0.626  -0.264  1.00  0.00           C  
HETATM   27  O4  UNL     1      -7.842  -1.331   0.372  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.932   0.106   0.718  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.897   0.823  -0.133  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.369   1.963   0.665  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.116   1.675   1.423  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.331   0.639   2.361  1.00  0.00           O  
HETATM   33  H1  UNL     1       7.062   0.453  -2.651  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.904  -0.862  -1.794  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.307   0.871  -1.354  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.973   1.097  -0.679  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.761   0.796   0.890  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.750  -0.967   0.672  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.278   0.597   2.360  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.411  -1.103  -2.145  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.125  -2.929  -1.368  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.767  -1.859   0.793  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.172  -2.587  -0.735  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.580  -0.966  -1.126  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.495  -1.742   0.438  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.460   0.393   1.501  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.768   1.171  -1.217  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.560   2.314  -0.457  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.130   2.086   0.268  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.353  -0.216   1.910  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.014   2.631   1.407  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.404   1.793   2.852  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.647   2.623   2.472  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.277   3.138   0.803  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.948   0.395   1.990  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.122   1.894  -0.425  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.802  -0.707   1.031  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.944  -2.098  -0.554  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.561  -0.892  -1.771  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.395  -1.658  -0.619  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.691  -2.520   1.223  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.144   0.856  -1.732  1.00  0.00           H  
HETATM   63  H31 UNL     1       0.226   2.246  -0.942  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.614   0.879  -1.643  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.619   0.426  -2.614  1.00  0.00           H  
HETATM   66  H34 UNL     1      -2.909   0.917  -2.334  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.385  -0.840  -2.679  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.956  -2.157  -1.329  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.431  -1.973   0.378  1.00  0.00           H  
HETATM   70  H38 UNL     1      -5.974  -1.213  -2.171  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.339  -2.534  -1.029  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.246   0.182  -0.938  1.00  0.00           H  
HETATM   73  H41 UNL     1      -8.404  -0.675   0.856  1.00  0.00           H  
HETATM   74  H42 UNL     1      -6.492   0.872   1.290  1.00  0.00           H  
HETATM   75  H43 UNL     1      -5.481  -0.580   1.445  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.466   1.250  -0.997  1.00  0.00           H  
HETATM   77  H45 UNL     1      -5.135   2.301   1.425  1.00  0.00           H  
HETATM   78  H46 UNL     1      -4.185   2.860   0.032  1.00  0.00           H  
HETATM   79  H47 UNL     1      -2.797   2.585   1.942  1.00  0.00           H  
HETATM   80  H48 UNL     1      -2.651   0.702   3.070  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    5   36
CONECT    3    4   37   38
CONECT    4   39
CONECT    5    6    7   40
CONECT    6   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   11   46
CONECT   10   47   48   49
CONECT   11   12   20   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   20   55
CONECT   15   16   31   56
CONECT   16   17   22   57
CONECT   17   18   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21
CONECT   21   62   63   64
CONECT   22   23   24   29
CONECT   23   65   66   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   28   72
CONECT   27   73
CONECT   28   29   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   79
CONECT   32   80
END

HMDB0062416
     RDKit          3D
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.5415    0.1752   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.1186   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -0.0719    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   -0.1348    1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.0792   -1.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5748   -2.1595   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.5082   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -0.9192   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.3877    0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3327    1.5283   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.5208    1.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2834    1.8942    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    2.3074    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.0267    1.1034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1093    1.1838    0.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6048   -0.1992    0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5945   -1.0210   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.0164   -0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4454   -1.5576    1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.3829    0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2971    1.1409   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.1298   -0.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6330    0.1252   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -1.5301   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553   -1.4958   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446   -0.6260   -0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8417   -1.3309    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319    0.1060    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972    0.8233   -0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3694    1.9634    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    1.6753    1.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3308    0.6387    2.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    0.4531   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -0.8618   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    0.8707   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727    1.0971   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    0.7958    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.9667    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    0.5971    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -1.1026   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -2.9295   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -1.8588    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -2.5869   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.9656   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.7419    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.3928    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.1708   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    2.3144   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.0858    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.2162    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.6312    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.7933    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    2.6227    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    3.1383    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    0.3948    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.8940   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -0.7066    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -2.0977   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -0.8918   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -1.6577   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5196    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.8561   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    2.2461   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    0.8792   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    0.4260   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.9173   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.8404   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -2.1568   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.9732    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742   -1.2126   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387   -2.5336   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463    0.1818   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4041   -0.6753    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    0.8720    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.5803    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    1.2498   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    2.3008    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    2.8604    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    2.5853    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.7022    3.0703 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
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 18 19  1  0
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 16 22  1  0
 22 23  1  6
 22 24  1  0
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 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  6
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  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
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 13 53  1  0
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 30 78  1  0
 31 79  1  1
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5beta-Cholestan-3alpha,7alpha,12alpha,24(S),27-pentol	ChEBI
5b-Cholestan-3a,7a,12a,24(S),27-pentol	Generator
5Β-cholestan-3α,7α,12α,24(S),27-pentol	Generator
(24S)-5b-Cholestane-3a,7a,12a,24,26-pentol	Generator
(24S)-5Β-cholestane-3α,7α,12α,24,26-pentol	Generator

Chemical Formula

C₂₇H₄₈O₅

Average Molecular Weight

452.676

Monoisotopic Molecular Weight

452.350174646

IUPAC Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

Traditional Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

CAS Registry Number

Not Available

SMILES

[H]C(C)(CO)[C@@]([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

CPKBPCHJXMSTOE-CJKJGBPISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Pentahydroxy bile acid, alcohol, or derivatives
26-hydroxysteroid
24-hydroxysteroid
3-hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Polyol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol (CHEBI:63835 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.056 g/l	ALOGPS
LogP	2.40	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.4	ALOGPS
logP	2.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.3 m³·mol⁻¹	ChemAxon
Polarizability	53.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.68	30932474
DeepCCS	[M+Na]+	208.35	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.6	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	208.6	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol	[H]C(C)(CO)[C@@]([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	3372.3	Standard polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol	[H]C(C)(CO)[C@@]([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	3696.3	Standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol	[H]C(C)(CO)[C@@]([H])(O)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	4156.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TMS,isomer #1	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3738.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TMS,isomer #2	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3738.9	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TMS,isomer #3	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3652.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TMS,isomer #4	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3745.0	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TMS,isomer #5	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3714.6	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #1	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3695.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #10	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3643.1	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #2	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3659.9	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #3	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3675.7	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #4	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3587.6	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #5	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3659.1	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #6	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3693.4	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #7	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3591.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #8	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3609.6	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TMS,isomer #9	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3606.4	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #1	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3628.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #10	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3585.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #2	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3626.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #3	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3569.4	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #4	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3573.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #5	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3575.0	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #6	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3557.8	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #7	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3585.7	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #8	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3575.9	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TMS,isomer #9	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3562.4	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,4TMS,isomer #1	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3563.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,4TMS,isomer #2	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3584.4	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,4TMS,isomer #3	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3563.7	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,4TMS,isomer #4	CC(CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3564.9	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,4TMS,isomer #5	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3564.3	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,5TMS,isomer #1	CC(CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3564.0	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3951.0	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TBDMS,isomer #2	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3949.8	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TBDMS,isomer #3	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3853.7	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TBDMS,isomer #4	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3940.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,1TBDMS,isomer #5	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3914.8	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4154.1	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #10	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4054.4	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	4100.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4127.7	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #4	CC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4024.3	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #5	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4097.9	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #6	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4139.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #7	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4019.6	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #8	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4034.6	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,2TBDMS,isomer #9	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4018.6	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4294.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #10	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4210.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #2	CC(CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4306.9	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #3	CC(CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4218.5	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #4	CC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4247.4	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #5	CC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4225.6	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #6	CC(CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4202.9	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #7	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4249.0	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #8	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4216.2	Semi standard non polar	33892256
5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol,3TBDMS,isomer #9	CC(CO)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4199.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-0324900000-3b3234c9d57e5e1f4836	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1201129000-c281e796b554ed3d70c0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 10V, Positive-QTOF	splash10-014r-0000900000-3bf67c2bddce5b8ff0b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 20V, Positive-QTOF	splash10-014i-2002900000-b7b84d26bf805232f9fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 40V, Positive-QTOF	splash10-0aor-3207900000-667e4035d41d9a82edd1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 10V, Negative-QTOF	splash10-0ue9-0000900000-33af103ef05aa5720eb6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 20V, Negative-QTOF	splash10-0zgi-1000900000-b07fa318a51af163dd69	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 40V, Negative-QTOF	splash10-0a4l-9003600000-f1627eb33d02dfe485b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 10V, Negative-QTOF	splash10-00lr-0000900000-5dc11f403bd516483849	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 20V, Negative-QTOF	splash10-0udl-0002900000-e08d247ee173d36feee2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 40V, Negative-QTOF	splash10-0kur-0004900000-679c38990fc0074222a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 10V, Positive-QTOF	splash10-0uy0-0000900000-436d0b5a134bb61c2e44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 20V, Positive-QTOF	splash10-016r-1322900000-5b36deb60fb169f0e186	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol 40V, Positive-QTOF	splash10-004i-4940000000-bb854f7f719299fe8b8b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56927969

PDB ID

Not Available

ChEBI ID

63835

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol (HMDB0062416)

MOL for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

3D MOL for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

3D SDF for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

3D-SDF for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

PDB for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

3D PDB for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

SMILES for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

INCHI for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

Structure for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

3D Structure for HMDB0062416 (5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra