Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:25:38 UTC

Update Date

2021-09-26 23:08:05 UTC

HMDB ID

HMDB0254233

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol

Description

(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on (3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3alpha,4alpha,5alpha)-4-(2-propenyl)cholestan-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112115252D          

 31 34  0  0  0  0            999 V2000
   -6.9960   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -3.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -2.0260    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END

HMDB0254233
     RDKit          3D
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol
 83 86  0  0  0  0  0  0  0  0999 V2000
   -7.5213   -2.9497    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -1.9777   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -1.7002   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -0.2800   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    0.7174   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219    1.5432   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.5452   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.4162   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.1966   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    2.2902    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.1585   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -0.6406    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7061    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.7238    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9158    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.0451    2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.0792    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.1301    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -0.3991    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -1.6940    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    0.6723   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    0.3994   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -0.6509   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5703   -0.6960   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -1.7561   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -1.0506   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    0.9202    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    2.3045    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.5342   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.4400   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    1.2255   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -3.5190    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5962   -3.1599    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777   -1.4135   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.4495   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.7281   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.2167    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6360    0.1706   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777    1.1720    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    1.3853   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    2.6344   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    0.4437   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    2.2784   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    2.8749    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    3.0376   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    1.9170    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -0.8742   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.0562    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -1.6650    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9832    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.4211    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.3250    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.9088    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.2446    3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.1052    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.6933    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.1011    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -1.1029    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.7336   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -2.5007   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -1.4971    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -2.0722    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    1.5173   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    1.1375    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    1.3718   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    0.3186   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -1.6941   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.4364    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    0.3187   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104   -2.6018   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   -2.1032    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390   -1.3289   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880   -1.5769   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -0.1098   -3.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -1.6710   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    3.0458    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.3380    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.7160   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.2767   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -0.4389   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.6422   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.7749   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.2846   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 11  4  1  0
 31 14  1  0
 31  9  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
M  END


  Mrv1652309112115252D          

 31 34  0  0  0  0            999 V2000
   -6.9960   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -3.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -2.0260    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254233

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CCC4C(CC=C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-7-9-23-26-13-12-22-25-15-14-24(21(4)11-8-10-20(2)3)29(25,5)18-16-27(22)30(26,6)19-17-28(23)31/h7,20-28,31H,1,8-19H2,2-6H3

> <INCHI_KEY>
GSFDFZOSYZNZOA-UHFFFAOYSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.745

> <EXACT_MASS>
428.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.8995540230585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)-6-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
8.468590682

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.31220709253882

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9126406177235199

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.4842

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)-6-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254233
     RDKit          3D
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol
 83 86  0  0  0  0  0  0  0  0999 V2000
   -7.5213   -2.9497    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -1.9777   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -1.7002   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -0.2800   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    0.7174   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219    1.5432   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.5452   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.4162   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.1966   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    2.2902    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.1585   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -0.6406    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7061    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.7238    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9158    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.0451    2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.0792    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.1301    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -0.3991    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -1.6940    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    0.6723   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    0.3994   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -0.6509   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5703   -0.6960   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -1.7561   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -1.0506   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    0.9202    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    2.3045    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.5342   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.4400   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    1.2255   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -3.5190    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5962   -3.1599    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777   -1.4135   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.4495   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.7281   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.2167    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6360    0.1706   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777    1.1720    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    1.3853   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    2.6344   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    0.4437   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    2.2784   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    2.8749    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    3.0376   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    1.9170    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -0.8742   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.0562    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -1.6650    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9832    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.4211    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.3250    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.9088    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.2446    3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.1052    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.6933    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.1011    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -1.1029    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.7336   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -2.5007   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -1.4971    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -2.0722    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    1.5173   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    1.1375    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    1.3718   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    0.3186   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -1.6941   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.4364    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    0.3187   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104   -2.6018   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   -2.1032    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390   -1.3289   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880   -1.5769   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -0.1098   -3.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -1.6710   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    3.0458    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.3380    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.7160   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.2767   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -0.4389   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.6422   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.7749   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.2846   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 11  4  1  0
 31 14  1  0
 31  9  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -13.059  -5.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.725  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.725  -3.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.392  -5.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.058  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.724  -5.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.391  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.391  -3.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.057  -5.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.896  -6.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.390  -7.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.620  -5.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.650  -4.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.174  -3.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.668  -3.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.637  -4.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.113  -5.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.083  -6.781   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.423  -6.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.899  -4.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.869  -3.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.345  -2.387   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.851  -2.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.882  -3.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.406  -4.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.436  -5.821   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.960  -7.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.991  -8.430   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.388  -2.891   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.162  -2.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.795  -3.782   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   31                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   30                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   21                                                            
CONECT   31   13                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0254243
HETATM    1  C1  UNL     1      -5.952   2.506  -2.064  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.437   1.369  -1.518  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.422   1.085  -0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.658  -0.131   0.376  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.159  -1.400  -0.169  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.217  -1.204  -1.051  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.161  -2.328  -0.789  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.789  -2.209  -0.191  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.330  -0.766  -0.446  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.432  -0.565  -1.928  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.180   0.094   0.402  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.729   0.154   1.830  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.349  -0.179   2.157  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.481   0.222   0.984  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.094  -0.071   1.335  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.492   0.606   2.507  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.977   0.361   2.320  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.115  -0.327   0.953  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.468  -0.247   0.406  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.557  -0.935  -0.936  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.123   1.081   0.340  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.513   0.950  -0.245  1.00  0.00           C  
HETATM   23  C22 UNL     1       6.428   0.079   0.545  1.00  0.00           C  
HETATM   24  C23 UNL     1       7.784   0.015  -0.119  1.00  0.00           C  
HETATM   25  C24 UNL     1       7.701  -0.549  -1.522  1.00  0.00           C  
HETATM   26  C25 UNL     1       8.479   1.341  -0.093  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.944   0.185   0.230  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.940   1.642  -0.073  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.465  -0.645  -0.930  1.00  0.00           C  
HETATM   30  C29 UNL     1      -0.982  -0.331  -1.295  1.00  0.00           C  
HETATM   31  C30 UNL     1      -1.873  -0.722  -0.134  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.537   3.216  -1.345  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.961   2.720  -3.106  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.848   0.672  -2.225  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.044   2.024   0.412  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.484   1.021   0.302  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.994  -0.153   1.476  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.662  -2.053   0.630  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.205  -1.915  -1.721  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.163  -2.247  -1.894  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.446  -3.416  -0.632  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.890  -2.376   0.901  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.122  -2.929  -0.685  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.062  -1.531  -2.393  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.417  -0.440  -2.352  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.834   0.312  -2.284  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.024   1.149   0.009  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.405  -0.555   2.398  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.021   1.160   2.254  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.144  -1.231   2.429  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.003   0.437   3.023  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.752   1.252   0.748  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.017  -1.185   1.516  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.233   1.653   2.649  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.133   0.069   3.433  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.555   1.291   2.381  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.335  -0.349   3.114  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.907  -1.416   1.181  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.106  -0.886   1.095  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.921  -1.813  -0.939  1.00  0.00           H  
HETATM   61  H30 UNL     1       4.609  -1.331  -1.061  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.440  -0.236  -1.786  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.245   1.595   1.302  1.00  0.00           H  
HETATM   64  H33 UNL     1       3.578   1.725  -0.412  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.943   1.968  -0.269  1.00  0.00           H  
HETATM   66  H35 UNL     1       5.421   0.627  -1.306  1.00  0.00           H  
HETATM   67  H36 UNL     1       6.603   0.586   1.534  1.00  0.00           H  
HETATM   68  H37 UNL     1       6.097  -0.933   0.751  1.00  0.00           H  
HETATM   69  H38 UNL     1       8.395  -0.703   0.480  1.00  0.00           H  
HETATM   70  H39 UNL     1       7.331  -1.578  -1.520  1.00  0.00           H  
HETATM   71  H40 UNL     1       7.160   0.085  -2.224  1.00  0.00           H  
HETATM   72  H41 UNL     1       8.764  -0.603  -1.887  1.00  0.00           H  
HETATM   73  H42 UNL     1       8.280   1.850  -1.051  1.00  0.00           H  
HETATM   74  H43 UNL     1       8.024   1.945   0.717  1.00  0.00           H  
HETATM   75  H44 UNL     1       9.569   1.182   0.081  1.00  0.00           H  
HETATM   76  H45 UNL     1       1.299   1.889  -1.093  1.00  0.00           H  
HETATM   77  H46 UNL     1       1.509   2.203   0.682  1.00  0.00           H  
HETATM   78  H47 UNL     1      -0.090   2.079  -0.044  1.00  0.00           H  
HETATM   79  H48 UNL     1       0.553  -1.714  -0.756  1.00  0.00           H  
HETATM   80  H49 UNL     1       1.062  -0.368  -1.819  1.00  0.00           H  
HETATM   81  H50 UNL     1      -1.045   0.759  -1.443  1.00  0.00           H  
HETATM   82  H51 UNL     1      -1.170  -0.855  -2.226  1.00  0.00           H  
HETATM   83  H52 UNL     1      -1.475  -1.729   0.195  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   34
CONECT    3    4   35   36
CONECT    4    5   11   37
CONECT    5    6    7   38
CONECT    6   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   11   31
CONECT   10   44   45   46
CONECT   11   12   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   31   52
CONECT   15   16   27   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   27   58
CONECT   19   20   21   59
CONECT   20   60   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   26   69
CONECT   25   70   71   72
CONECT   26   73   74   75
CONECT   27   28   29
CONECT   28   76   77   78
CONECT   29   30   79   80
CONECT   30   31   81   82
CONECT   31   83
END

HMDB0254233
     RDKit          3D
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol
 83 86  0  0  0  0  0  0  0  0999 V2000
   -7.5213   -2.9497    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -1.9777   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -1.7002   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -0.2800   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    0.7174   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219    1.5432   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575    1.5452   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.4162   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.1966   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    2.2902    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.1585   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -0.6406    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7061    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.7238    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.9158    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.0451    2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.0792    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -0.1301    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -0.3991    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -1.6940    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    0.6723   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    0.3994   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -0.6509   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5703   -0.6960   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -1.7561   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -1.0506   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    0.9202    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    2.3045    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.5342   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.4400   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    1.2255   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -3.5190    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5962   -3.1599    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777   -1.4135   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.4495   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.7281   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -0.2167    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6360    0.1706   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777    1.1720    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    1.3853   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    2.6344   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    0.4437   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    2.2784   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    2.8749    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    3.0376   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    1.9170    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -0.8742   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.0562    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -1.6650    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.9832    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.4211    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.3250    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.9088    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.2446    3.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.1052    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.6933    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    1.1011    2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -1.1029    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.7336   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -2.5007   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -1.4971    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -2.0722    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    1.5173   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    1.1375    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    1.3718   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    0.3186   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -1.6941   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.4364    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    0.3187   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104   -2.6018   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   -2.1032    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390   -1.3289   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880   -1.5769   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -0.1098   -3.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -1.6710   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    3.0458    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.3380    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.7160   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.2767   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -0.4389   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.6422   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.7749   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.2846   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  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
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 11  4  1  0
 31 14  1  0
 31  9  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3a,4a,5a)-4-(2-Propenyl)cholestan-3-ol	Generator
(3Α,4α,5α)-4-(2-propenyl)cholestan-3-ol	Generator

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.745

Monoisotopic Molecular Weight

428.401816294

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)-6-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)-6-(prop-2-en-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CCC4C(CC=C)C(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C30H52O/c1-7-9-23-26-13-12-22-25-15-14-24(21(4)11-8-10-20(2)3)29(25,5)18-16-27(22)30(26,6)19-17-28(23)31/h7,20-28,31H,1,8-19H2,2-6H3

InChI Key

GSFDFZOSYZNZOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.89	ALOGPS
logP	8.47	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	19.31	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.48 m³·mol⁻¹	ChemAxon
Polarizability	55.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	243.895	30932474
DeepCCS	[M+Na]+	219.248	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol,1TMS,isomer #1	C=CCC1C(O[Si](C)(C)C)CCC2(C)C1CCC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12	3423.8	Semi standard non polar	33892256
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol,1TMS,isomer #1	C=CCC1C(O[Si](C)(C)C)CCC2(C)C1CCC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12	3260.0	Standard non polar	33892256
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol,1TMS,isomer #1	C=CCC1C(O[Si](C)(C)C)CCC2(C)C1CCC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12	3568.7	Standard polar	33892256
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol,1TBDMS,isomer #1	C=CCC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CCC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12	3642.5	Semi standard non polar	33892256
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol,1TBDMS,isomer #1	C=CCC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CCC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12	3519.0	Standard non polar	33892256
(3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol,1TBDMS,isomer #1	C=CCC1C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CCC1C3CCC(C(C)CCCC(C)C)C3(C)CCC12	3685.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dm-3209700000-63befb3446df6c3867e6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

15756600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21800660

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol (HMDB0254233)

MOL for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

3D MOL for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

3D SDF for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

3D-SDF for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

PDB for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

3D PDB for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

SMILES for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

INCHI for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

Structure for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

3D Structure for HMDB0254233 ((3alpha,4alpha,5alpha)-4-(2-Propenyl)cholestan-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra