Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:03 UTC

HMDB ID

HMDB0000513

Secondary Accession Numbers

HMDB0000519
HMDB0000587
HMDB00513
HMDB00519
HMDB00587

Metabolite Identification

Common Name

5b-Cholestane-3a,7a,12a,23R,25-pentol

Description

5b-Cholestane-3a,7a,12a,23R,25-pentol is a bile alcohol present in the urine of patients with cerebrotendinous xanthomatosis, but not in feces. A possible explanation for the urinary cholestanepentols is that the major serum bile alcohol, 5b-cholestane-3a,7a,12a,25-tetrol, might be hydroxylated at C-23 to form (23)-5b-cholestane-3a,7a,12a,23,25-pentols in the kidneys, an hypothesis supported by the fact that in our patient (23R)-5b-cholestane-3a,7a,12a,23,25-pentol was detected only in urine but were virtually absent in bile. (PMID 3700361 ).

Structure

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


  Mrv0541 02231218342D          

 37 40  0  0  1  0            999 V2000
   14.1024   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1024   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8169   -8.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5313   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5313   -7.4605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8169   -7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2458   -8.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9602   -7.4605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2458   -7.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6747   -7.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6747   -6.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9602   -5.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2458   -6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -7.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9443   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -5.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3879   -8.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610   -5.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7143   -5.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1623   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5213   -5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7762   -4.2273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5832   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2458   -7.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5313   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602   -6.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610   -7.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1811   -5.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5511   -9.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747   -8.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602   -5.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8381   -3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6450   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2860   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   -3.4426    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 11 28  1  6  0  0  0
 17 29  1  6  0  0  0
  4 30  1  1  0  0  0
  8 31  1  6  0  0  0
 13 32  1  6  0  0  0
 23 33  1  1  0  0  0
 34 24  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
M  END

HMDB0000513
     RDKit          3D
5b-Cholestane-3a,7a,12a,23R,25-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -2.8509    1.6546   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.7191    0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5425    1.0670    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    0.9461    0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3483    1.7634   -0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -0.4861    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8289   -0.6753    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -0.0085   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -2.1641    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7086   -0.2310    1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.7867    0.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2650   -0.2876    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.9443    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -0.0564    1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0651   -0.6702    0.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9001    0.5037   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1117    1.6690   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5925   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709    2.7667   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4447   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4089   -0.6587   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.0487   -1.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1131   -0.4159   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.9319   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    1.1930   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.0725   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1331   -0.2503    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -1.2690   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.2549   -0.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3435   -1.3861    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -1.5028    1.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7791   -0.9309    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.8966   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.1773   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    2.6455   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.3414   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.3127    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    2.0510    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568    1.3293    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490    2.6954    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -1.0098    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.0675    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    1.0121   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7510   -0.6031   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.0932   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992   -2.5960    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -2.2630   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045   -2.6763   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556    0.6427    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    1.7984    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.1842    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.1006    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.9169    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0065    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.8396    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.3627   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.7701    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.5605    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.9782   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.5937   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.4952   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.5656   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.8272   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -0.3906   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -0.4146   -3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.2573   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.4699   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    1.8524   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    0.4192   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    2.0521   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.5209    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557    0.0920   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -0.8881    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -1.4295   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -2.1647   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -2.1565   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -0.5962    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -2.3442    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -2.5429    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.2822    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 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  6
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 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


  Mrv0541 02231218342D          

 37 40  0  0  1  0            999 V2000
   14.1024   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1024   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8169   -8.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5313   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5313   -7.4605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8169   -7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2458   -8.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9602   -7.4605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2458   -7.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6747   -7.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6747   -6.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9602   -5.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2458   -6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -7.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9443   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -5.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3879   -8.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610   -5.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7143   -5.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1623   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5213   -5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7762   -4.2273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5832   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2458   -7.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5313   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602   -6.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610   -7.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1811   -5.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5511   -9.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747   -8.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602   -5.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8381   -3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6450   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2860   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   -3.4426    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 11 28  1  6  0  0  0
 17 29  1  6  0  0  0
  4 30  1  1  0  0  0
  8 31  1  6  0  0  0
 13 32  1  6  0  0  0
 23 33  1  1  0  0  0
 34 24  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000513

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(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)[C@H](C)C[C@@H](O)CC(C)(C)O

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

> <INCHI_KEY>
OXSBBBPDYVCAKC-DYGXNTOZSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89994525440921

> <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,4R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.048265429999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.645063029834372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929131741707618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943482452902014

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.33649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,4R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000513
     RDKit          3D
5b-Cholestane-3a,7a,12a,23R,25-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -2.8509    1.6546   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.7191    0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5425    1.0670    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    0.9461    0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3483    1.7634   -0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -0.4861    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8289   -0.6753    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -0.0085   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -2.1641    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7086   -0.2310    1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.7867    0.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2650   -0.2876    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.9443    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -0.0564    1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0651   -0.6702    0.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9001    0.5037   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1117    1.6690   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5925   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709    2.7667   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4447   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4089   -0.6587   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.0487   -1.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1131   -0.4159   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.9319   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    1.1930   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.0725   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1331   -0.2503    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -1.2690   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.2549   -0.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3435   -1.3861    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -1.5028    1.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7791   -0.9309    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.8966   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.1773   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    2.6455   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.3414   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.3127    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    2.0510    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568    1.3293    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490    2.6954    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -1.0098    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.0675    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    1.0121   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7510   -0.6031   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.0932   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992   -2.5960    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -2.2630   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045   -2.6763   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556    0.6427    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    1.7984    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.1842    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.1006    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.9169    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0065    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.8396    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.3627   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.7701    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.5605    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.9782   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.5937   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.4952   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.5656   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.8272   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -0.3906   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -0.4146   -3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.2573   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.4699   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    1.8524   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    0.4192   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    2.0521   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.5209    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557    0.0920   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -0.8881    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -1.4295   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -2.1647   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -2.1565   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -0.5962    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -2.3442    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -2.5429    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.2822    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 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  6
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 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                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      26.324 -13.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.324 -15.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.658 -16.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.992 -15.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.992 -13.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.658 -13.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.325 -16.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.659 -15.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.659 -13.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.325 -13.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.993 -13.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.993 -11.616   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.659 -10.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.325 -11.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.458 -13.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.363 -12.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.458 -11.140   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      24.991 -16.236   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      33.154 -10.085   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.933  -9.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.903  -8.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.440  -9.356   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.916  -7.891   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.422  -7.571   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      30.325 -14.696   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      28.992 -12.386   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      31.659 -12.386   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      33.154 -14.688   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      35.805 -10.857   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      29.029 -17.042   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      32.993 -16.236   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      31.659  -9.435   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      35.885  -6.747   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      38.898  -6.106   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      40.404  -5.786   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      37.867  -4.962   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.391  -6.426   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   30                                             
CONECT    5    4    6   10   26                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   11   27                                             
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14   32                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   20   29                                             
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   34                                                       
CONECT   25   10                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   17                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32   13                                                            
CONECT   33   23                                                            
CONECT   34   24   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0000513
HETATM    1  C1  UNL     1      -2.851   1.655  -0.982  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.582   0.719   0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.542   1.067   1.273  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.983   0.946   0.873  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.348   1.763  -0.165  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.389  -0.486   0.725  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.829  -0.675   0.324  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.060  -0.009  -0.996  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.094  -2.164   0.155  1.00  0.00           C  
HETATM   10  O2  UNL     1      -7.709  -0.231   1.309  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.230   0.787   0.769  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.265  -0.288   1.855  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.092  -0.944   1.885  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.900  -0.056   1.033  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.065  -0.670   0.324  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.900   0.504  -0.169  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.112   1.669  -0.607  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.658   1.593  -0.707  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.071   2.767  -0.169  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.059   0.445  -0.061  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.409  -0.659  -1.015  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.854  -0.049  -1.186  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.113  -0.416  -2.432  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.937   0.932  -1.571  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.906   1.193  -0.435  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.731  -0.072  -0.277  1.00  0.00           C  
HETATM   27  O4  UNL     1       7.133  -0.250   1.023  1.00  0.00           O  
HETATM   28  C24 UNL     1       6.028  -1.269  -0.868  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.538  -1.255  -0.603  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.344  -1.386   0.884  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.913  -1.503   1.290  1.00  0.00           C  
HETATM   32  O5  UNL     1       2.779  -0.931   2.562  1.00  0.00           O  
HETATM   33  H1  UNL     1      -2.045   1.897  -1.668  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.643   1.177  -1.637  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.229   2.645  -0.593  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.862  -0.341  -0.144  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.368   0.313   2.062  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.308   2.051   1.677  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.557   1.329   1.773  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.549   2.695   0.094  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.278  -1.010   1.715  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.756  -1.068   0.024  1.00  0.00           H  
HETATM   43  H11 UNL     1      -7.459   1.012  -0.802  1.00  0.00           H  
HETATM   44  H12 UNL     1      -7.751  -0.603  -1.632  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.129   0.093  -1.587  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.399  -2.596   1.130  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.965  -2.263  -0.531  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.205  -2.676  -0.279  1.00  0.00           H  
HETATM   49  H17 UNL     1      -8.056   0.643   1.023  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.137   1.798   1.219  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.493   0.184   2.833  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.987  -1.101   1.596  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.465  -0.917   2.928  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.075  -2.007   1.574  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.240   0.840   1.569  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.794  -1.363  -0.493  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.543   0.770   0.725  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.399   2.561   0.032  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.528   1.978  -1.617  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.325   1.594  -1.788  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.750   3.495  -0.231  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.622  -1.566  -0.412  1.00  0.00           H  
HETATM   63  H31 UNL     1       0.321  -0.827  -1.813  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.361  -0.391  -1.516  1.00  0.00           H  
HETATM   65  H33 UNL     1       3.804  -0.415  -3.312  1.00  0.00           H  
HETATM   66  H34 UNL     1       2.277   0.257  -2.681  1.00  0.00           H  
HETATM   67  H35 UNL     1       2.753  -1.470  -2.340  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.551   1.852  -2.032  1.00  0.00           H  
HETATM   69  H37 UNL     1       5.536   0.419  -2.371  1.00  0.00           H  
HETATM   70  H38 UNL     1       6.547   2.052  -0.781  1.00  0.00           H  
HETATM   71  H39 UNL     1       5.428   1.521   0.486  1.00  0.00           H  
HETATM   72  H40 UNL     1       7.656   0.092  -0.889  1.00  0.00           H  
HETATM   73  H41 UNL     1       7.859  -0.888   1.112  1.00  0.00           H  
HETATM   74  H42 UNL     1       6.277  -1.430  -1.930  1.00  0.00           H  
HETATM   75  H43 UNL     1       6.426  -2.165  -0.325  1.00  0.00           H  
HETATM   76  H44 UNL     1       4.119  -2.157  -1.074  1.00  0.00           H  
HETATM   77  H45 UNL     1       4.864  -0.596   1.465  1.00  0.00           H  
HETATM   78  H46 UNL     1       4.850  -2.344   1.179  1.00  0.00           H  
HETATM   79  H47 UNL     1       2.540  -2.543   1.343  1.00  0.00           H  
HETATM   80  H48 UNL     1       3.507  -0.282   2.748  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   11   36
CONECT    3    4   37   38
CONECT    4    5    6   39
CONECT    5   40
CONECT    6    7   41   42
CONECT    7    8    9   10
CONECT    8   43   44   45
CONECT    9   46   47   48
CONECT   10   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

HMDB0000513
     RDKit          3D
5b-Cholestane-3a,7a,12a,23R,25-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -2.8509    1.6546   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.7191    0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5425    1.0670    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    0.9461    0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3483    1.7634   -0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -0.4861    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8289   -0.6753    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604   -0.0085   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -2.1641    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7086   -0.2310    1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.7867    0.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2650   -0.2876    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.9443    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -0.0564    1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0651   -0.6702    0.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9001    0.5037   -0.1691 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1117    1.6690   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.5925   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0709    2.7667   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4447   -0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4089   -0.6587   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.0487   -1.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1131   -0.4159   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.9319   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    1.1930   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -0.0725   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1331   -0.2503    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -1.2690   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.2549   -0.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3435   -1.3861    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -1.5028    1.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7791   -0.9309    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.8966   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.1773   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    2.6455   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.3414   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.3127    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    2.0510    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568    1.3293    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490    2.6954    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -1.0098    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.0675    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587    1.0121   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7510   -0.6031   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1287    0.0932   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992   -2.5960    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -2.2630   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045   -2.6763   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556    0.6427    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    1.7984    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.1842    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.1006    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -0.9169    2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0065    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.8396    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -1.3627   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.7701    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.5605    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    1.9782   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.5937   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.4952   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.5656   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.8272   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -0.3906   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -0.4146   -3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.2573   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.4699   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    1.8524   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    0.4192   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    2.0521   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.5209    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557    0.0920   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8589   -0.8881    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -1.4295   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -2.1647   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -2.1565   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -0.5962    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -2.3442    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -2.5429    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.2822    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 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  6
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-(3,5-Dihydroxy-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,7,12-triol	HMDB

Chemical Formula

C₂₇H₄₈O₅

Average Molecular Weight

452.667

Monoisotopic Molecular Weight

452.350174646

IUPAC Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,4R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

Traditional Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,4R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

CAS Registry Number

59906-14-8

SMILES

[H][C@@]1(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)[C@H](C)C[C@@H](O)CC(C)(C)O

InChI Identifier

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

InChI Key

OXSBBBPDYVCAKC-DYGXNTOZSA-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

Cholesterol
Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
25-hydroxysteroid
23-hydroxysteroid
3-hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Cholesterol and derivatives (LMST01010240 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0000513)
Cell membrane (HMDB: HMDB0000513)

Biofluid or Excreta

Urine (HMDB: HMDB0000513)

Tissue substructure

Hepatic tissue (HMDB: HMDB0000513)

Cellular substructure

Extracellular (HMDB: HMDB0000513)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000513)

Source

Endogenous

Endogenous (HMDB: HMDB0000513)

Animal

Animal (HMDB: HMDB0000513)

Exogenous

Food

Food (HMDB: HMDB0000513)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0000513)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0000513)

Cellular process

Cell signaling (HMDB: HMDB0000513)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0000513)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000513)

Molecular messenger

Hormone (HMDB: HMDB0000513)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000513)

Emulsifier (HMDB: HMDB0000513)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.05	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.93	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	5	ChemAxon
Refractivity	126.34 m³·mol⁻¹	ChemAxon
Polarizability	53.9 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	213.532	32859911
AllCCS	[M-H]-	209.113	32859911
DeepCCS	[M-2H]-	242.167	30932474
DeepCCS	[M+Na]+	216.218	30932474
AllCCS	[M+H]+	213.5	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.5	32859911
AllCCS	[M-H]-	209.1	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5b-Cholestane-3a,7a,12a,23R,25-pentol	[H][C@@]1(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)[C@H](C)C[C@@H](O)CC(C)(C)O	3218.1	Standard polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol	[H][C@@]1(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)[C@H](C)C[C@@H](O)CC(C)(C)O	3588.7	Standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol	[H][C@@]1(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)[C@H](C)C[C@@H](O)CC(C)(C)O	3929.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TMS,isomer #1	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3546.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TMS,isomer #2	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3646.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TMS,isomer #3	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3598.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TMS,isomer #4	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3586.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TMS,isomer #5	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3686.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #1	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3437.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #10	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3662.6	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #2	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3584.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #3	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3501.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #4	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3510.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #5	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3538.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #6	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3677.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #7	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3545.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #8	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3518.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TMS,isomer #9	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3655.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #1	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3568.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #10	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3639.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #2	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3430.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #3	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3429.6	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #4	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3580.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #5	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3572.6	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #6	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3493.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #7	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3640.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #8	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3460.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TMS,isomer #9	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3608.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,4TMS,isomer #1	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3588.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,4TMS,isomer #2	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3572.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,4TMS,isomer #3	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)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	3426.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,4TMS,isomer #4	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)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	3584.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,4TMS,isomer #5	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3598.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,5TMS,isomer #1	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C)O[Si](C)(C)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	3587.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TBDMS,isomer #1	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3756.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TBDMS,isomer #2	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3850.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TBDMS,isomer #3	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3811.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TBDMS,isomer #4	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)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	3816.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,1TBDMS,isomer #5	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)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	3909.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #1	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)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	3903.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #10	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4141.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #2	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)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	4022.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #3	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3931.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #4	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3929.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #5	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)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	4018.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #6	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)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	4131.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #7	C[C@H](C[C@@H](O)CC(C)(C)O)[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	3969.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #8	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)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	3992.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,2TBDMS,isomer #9	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)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	4104.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #1	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4220.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #10	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4310.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #2	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)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	4118.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #3	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)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	4108.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #4	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)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	4221.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #5	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)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	4206.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #6	C[C@H](C[C@@H](O)CC(C)(C)O)[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	4120.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #7	C[C@H](C[C@H](CC(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4312.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #8	C[C@H](C[C@H](CC(C)(C)O)O[Si](C)(C)C(C)(C)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	4162.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,23R,25-pentol,3TBDMS,isomer #9	C[C@H](C[C@@H](O)CC(C)(C)O[Si](C)(C)C(C)(C)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	4265.5	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 - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-3324900000-4eb492177cd3ff3b1d78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (3 TMS) - 70eV, Positive	splash10-0ue9-1620339000-8ab1e57d5c6fb0da7063	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	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 - 5b-Cholestane-3a,7a,12a,23R,25-pentol 10V, Positive-QTOF	splash10-014r-0000900000-ef4a2790d00f39151d5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 20V, Positive-QTOF	splash10-014i-2005900000-a3c8abf978fcc74e3e28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 40V, Positive-QTOF	splash10-07vi-4209700000-0530fc30e51b3d5bdd05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 10V, Negative-QTOF	splash10-0ue9-0002900000-33ffd4c8b139bf760226	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 20V, Negative-QTOF	splash10-0089-3004900000-c80999c8f40ac84967fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 40V, Negative-QTOF	splash10-00di-9002000000-142d4259a51c5ae1ddec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 10V, Positive-QTOF	splash10-0409-0009700000-996ef26438e4bc39f389	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 20V, Positive-QTOF	splash10-0670-4279500000-ec27c905a89e055a39d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 40V, Positive-QTOF	splash10-056r-9850000000-991e1aa56ec25a12a3fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 10V, Negative-QTOF	splash10-0udi-0000900000-31db0067a7126bac2473	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 20V, Negative-QTOF	splash10-0ugi-0003900000-68719f52b9a93bc9b349	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,23R,25-pentol 40V, Negative-QTOF	splash10-0002-0003900000-c260caf34cf5aecd15cf	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Decanoic acid

METLIN ID

336

PubChem Compound

2969

PDB ID

Not Available

ChEBI ID

30813

Food Biomarker Ontology

Not Available

VMH ID

DCA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hoshita, Takahiko; Yasuhara, Misao; Kihira, Kenji; Kuramoto, Taiju. Comparative biochemical studies of bile acids and bile alcohols. V. Identification of (23S)-5a-cholestane-3a,7a,12a,23,25-pentol in cerebrotendinous xanthomatosis. Steroids (1976), 27(5), 657-64.

Material Safety Data Sheet (MSDS)

Not Available

General References

Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
Shimazu K, Kuwabara M, Yoshii M, Kihira K, Takeuchi H, Nakano I, Ozawa S, Onuki M, Hatta Y, Hoshita T: Bile alcohol profiles in bile, urine, and feces of a patient with cerebrotendinous xanthomatosis. J Biochem. 1986 Feb;99(2):477-83. [PubMed:3700361 ]
Kimura M, Yamaguchi S: Screening for fatty acid beta oxidation disorders. Acylglycine analysis by electron impact ionization gas chromatography-mass spectrometry. J Chromatogr B Biomed Sci Appl. 1999 Aug 6;731(1):105-10. [PubMed:10491995 ]
(). Mayo Medical Laboratories 2005 Test Catalog. .

Showing metabocard for 5b-Cholestane-3a,7a,12a,23R,25-pentol (HMDB0000513)

MOL for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

3D MOL for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

3D SDF for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

3D-SDF for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

PDB for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

3D PDB for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

SMILES for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

INCHI for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

Structure for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

3D Structure for HMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra