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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:48:59 UTC

HMDB ID

HMDB0000032

Secondary Accession Numbers

HMDB00032

Metabolite Identification

Common Name

7-Dehydrocholesterol

Description

7-Dehydrocholesterol (7-DHC), also known as provitamin D3 or 5,7-cholestadien-3-b-ol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 7-dehydrocholesterol is also classified as a sterol. 7-Dehydrocholesterol is known as a zoosterol, meaning that it is a sterol isolated from animals (to distinguish those sterols isolated from plants which are called phytosterols). 7-DHC functions in the serum as a cholesterol precursor and is photochemically converted to vitamin D3 in the skin. Therefore 7-DHC functions as provitamin-D3. The presence of 7-DHC in human skin enables humans and other mammals to manufacture vitamin D3 (cholecalciferol) from ultraviolet rays in the sun light, via an intermediate isomer pre-vitamin D3. 7-DHC absorbs UV light most effectively at wavelengths between 290 and 320 nm and, thus, the production of vitamin D3 will occur primarily at those wavelengths (PMID: 9625080 ). The two most important factors that govern the generation of pre-vitamin D3 are the quantity (intensity) and quality (appropriate wavelength) of the UVB irradiation reaching the 7-dehydrocholesterol deep in the stratum basale and stratum spinosum (PMID: 9625080 ). 7-DHC is also found in the milk of several mammalian species, including cows (PMID: 10999630 ; PMID: 225459 ). It was discovered by Nobel-laureate organic chemist Adolf Windaus. 7-DHC can be produced by animals and plants via different pathways (PMID: 23717318 ). It is not produced by fungi in significant amounts. 7-DHC is made by some algae and can also be produced by some bacteria.

Structure

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

      
  Mrv1652308122017252D          

 31 34  0  0  0  0            999 V2000
 9999.976110001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8390 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9761 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5518 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2644 9999.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7634 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763410000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763410001.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192710001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8  3  1  1  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10  2  1  1  0  0  0
 16 10  1  0  0  0  0
 13 17  2  0  0  0  0
 16  4  1  6  0  0  0
 22 23  1  0  0  0  0
 22 31  1  6  0  0  0
 23 24  1  0  0  0  0
 23 30  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19  5  1  6  0  0  0
 18  1  1  1  0  0  0
M  END

HMDB0000032
     RDKit          3D
7-Dehydrocholesterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    8.0566    0.9921    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.2078   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -1.2075    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.9012    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    0.2190    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.1822   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.5072   -0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370   -1.9004   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.3253    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4526    1.6941   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    2.1667   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.2048    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0837    1.0171    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.9005   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    1.7339   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.6804   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    0.5501   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    0.4877    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2934    0.2119    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548   -0.7134    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -0.6019    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.3737    0.4537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2223   -1.6728   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -0.1372    0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8747   -1.4090    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -1.1413    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -0.1057   -0.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3229   -0.4285   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    0.5602   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777    0.9798    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    2.0444   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    0.1574   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796   -1.5942   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.8854    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.2633    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    0.8462    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.9604    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.8466    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.7542    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.2462   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.2443   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.5482   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.5730   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -2.0215    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -2.2596   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.4785    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    2.3975   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    1.5666   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    3.2234   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    2.1017   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.4521    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    2.7985   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    2.4675   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -0.3767   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    1.3992   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    1.3957    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3200   -0.5866   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933   -1.6441    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -0.7878    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    0.2034    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -1.5546    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.5006   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -2.5029    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -1.9291   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.0056    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -2.1198    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.8463   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -2.1144    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -0.7848    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.2289   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.2137   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -1.4968   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

      
  Mrv1652308122017252D          

 31 34  0  0  0  0            999 V2000
 9999.976110001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8390 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9761 9998.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5518 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2644 9999.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7634 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763410000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763410001.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192710001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8  3  1  1  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10  2  1  1  0  0  0
 16 10  1  0  0  0  0
 13 17  2  0  0  0  0
 16  4  1  6  0  0  0
 22 23  1  0  0  0  0
 22 31  1  6  0  0  0
 23 24  1  0  0  0  0
 23 30  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19  5  1  6  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000032

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
UCTLRSWJYQTBFZ-DDPQNLDTSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01447282690572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
6.707309549333335

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.46649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000032
     RDKit          3D
7-Dehydrocholesterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    8.0566    0.9921    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.2078   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -1.2075    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.9012    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    0.2190    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.1822   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.5072   -0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370   -1.9004   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.3253    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4526    1.6941   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    2.1667   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.2048    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0837    1.0171    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.9005   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    1.7339   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.6804   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    0.5501   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    0.4877    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2934    0.2119    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548   -0.7134    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -0.6019    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.3737    0.4537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2223   -1.6728   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -0.1372    0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8747   -1.4090    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -1.1413    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -0.1057   -0.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3229   -0.4285   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    0.5602   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777    0.9798    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    2.0444   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    0.1574   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796   -1.5942   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.8854    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.2633    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    0.8462    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.9604    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.8466    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.7542    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.2462   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.2443   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.5482   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.5730   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -2.0215    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -2.2596   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.4785    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    2.3975   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    1.5666   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    3.2234   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    2.1017   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.4521    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    2.7985   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    2.4675   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -0.3767   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    1.3992   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    1.3957    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3200   -0.5866   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933   -1.6441    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -0.7878    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    0.2034    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -1.5546    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.5006   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -2.5029    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -1.9291   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.0056    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -2.1198    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.8463   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -2.1144    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -0.7848    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.2289   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.2137   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -1.4968   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

HEADER    PROTEIN                                 12-AUG-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-AUG-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338666.617   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368662.754   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9638664.313   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8666.6228664.313   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8661.3028665.841   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.9688665.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9688663.531   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.3028662.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.6308665.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6308663.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.9638662.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.2978663.531   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2948668.166   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.9608667.396   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9608665.856   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.2948665.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.6278667.396   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6278665.856   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.0928665.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.9978666.625   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0928667.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0928669.412   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8669.4288670.178   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.7608669.412   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.0968670.178   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8673.4328669.412   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8674.7648670.178   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4328667.872   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8666.7608670.178   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0    8669.4288668.638   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   10                                                            
CONECT    3    8                                                            
CONECT    4   16                                                            
CONECT    5   19                                                            
CONECT    6    7   10                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8   11                                                       
CONECT   10   11    6    2   16                                             
CONECT   11   10   12    9                                                  
CONECT   12   11   13                                                       
CONECT   13   12   17                                                       
CONECT   14   15   18                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   10    4                                             
CONECT   17   16   13   19                                                  
CONECT   18   19   22   14    1                                             
CONECT   19   18   20   17    5                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   23   31   18   21                                             
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0000032
HETATM    1  C1  UNL     1       8.057   0.992   0.083  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.753   0.208  -0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.006  -1.207   0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.720   0.901   0.789  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.378   0.219   0.726  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.819   0.182  -0.667  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.475  -0.507  -0.716  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.637  -1.900  -0.231  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.494   0.325   0.044  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.453   1.694  -0.652  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.021   2.167  -0.600  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.624   1.205   0.326  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.084   1.017   0.119  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.734   1.900  -0.568  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.176   1.734  -0.791  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.780   0.680  -0.289  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.261   0.550  -0.541  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.929   0.488   0.810  1.00  0.00           C  
HETATM   19  O1  UNL     1      -8.293   0.212   0.558  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.355  -0.713   1.534  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.893  -0.602   1.759  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.112  -0.374   0.454  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.222  -1.673  -0.382  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.697  -0.137   0.740  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.875  -1.409   0.558  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.396  -1.141   0.865  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.076  -0.106  -0.088  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.323  -0.429  -1.508  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.855   0.560  -0.566  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.378   0.980   1.144  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.930   2.044  -0.242  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.472   0.157  -1.133  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.880  -1.594  -0.192  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.168  -1.885   0.154  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.290  -1.263   1.468  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.063   0.846   1.842  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.601   1.960   0.528  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.695   0.847   1.360  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.461  -0.754   1.205  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.493  -0.246  -1.407  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.628   1.244  -0.985  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.131  -0.548  -1.769  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.918  -2.573  -0.758  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.608  -2.021   0.865  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.650  -2.260  -0.548  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.715   0.478   1.098  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.154   2.397  -0.165  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.727   1.567  -1.718  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.022   3.223  -0.262  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.464   2.102  -1.611  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.412   1.452   1.367  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.297   2.798  -1.019  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.758   2.468  -1.366  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.499  -0.377  -1.086  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.643   1.399  -1.154  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.832   1.396   1.406  1.00  0.00           H  
HETATM   57  H29 UNL     1      -8.320  -0.587  -0.038  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.593  -1.644   0.995  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.872  -0.788   2.516  1.00  0.00           H  
HETATM   60  H32 UNL     1      -4.603   0.203   2.442  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.538  -1.555   2.209  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.702  -1.501  -1.323  1.00  0.00           H  
HETATM   63  H35 UNL     1      -3.779  -2.503   0.157  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.299  -1.929  -0.542  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.639   0.006   1.898  1.00  0.00           H  
HETATM   66  H38 UNL     1      -2.204  -2.120   1.333  1.00  0.00           H  
HETATM   67  H39 UNL     1      -1.926  -1.846  -0.429  1.00  0.00           H  
HETATM   68  H40 UNL     1       0.104  -2.114   0.799  1.00  0.00           H  
HETATM   69  H41 UNL     1      -0.271  -0.785   1.909  1.00  0.00           H  
HETATM   70  H42 UNL     1      -1.420  -0.229  -1.596  1.00  0.00           H  
HETATM   71  H43 UNL     1       0.177   0.214  -2.246  1.00  0.00           H  
HETATM   72  H44 UNL     1      -0.134  -1.497  -1.744  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   14   24
CONECT   14   15   52
CONECT   15   16   16   53
CONECT   16   17   22
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
END

HMDB0000032
     RDKit          3D
7-Dehydrocholesterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    8.0566    0.9921    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.2078   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -1.2075    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.9012    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    0.2190    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    0.1822   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.5072   -0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370   -1.9004   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.3253    0.0444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4526    1.6941   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    2.1667   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.2048    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0837    1.0171    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.9005   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    1.7339   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.6804   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    0.5501   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9295    0.4877    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2934    0.2119    0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548   -0.7134    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -0.6019    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.3737    0.4537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2223   -1.6728   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -0.1372    0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8747   -1.4090    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -1.1413    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -0.1057   -0.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3229   -0.4285   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    0.5602   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777    0.9798    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    2.0444   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    0.1574   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796   -1.5942   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -1.8854    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -1.2633    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    0.8462    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.9604    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.8466    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.7542    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.2462   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.2443   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.5482   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.5730   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -2.0215    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -2.2596   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.4785    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    2.3975   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    1.5666   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    3.2234   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    2.1017   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.4521    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    2.7985   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    2.4675   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -0.3767   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427    1.3992   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    1.3957    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3200   -0.5866   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5933   -1.6441    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -0.7878    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    0.2034    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -1.5546    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.5006   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -2.5029    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -1.9291   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.0056    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -2.1198    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.8463   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -2.1144    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -0.7848    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.2289   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.2137   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -1.4968   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-Cholesta-5,7-dien-3-ol	ChEBI
5,7-Cholestadien-3-beta-ol	ChEBI
5,7-Cholestadien-3beta-ol	ChEBI
Provitamin D3	ChEBI
Cholesta-5,7-dien-3beta-ol	Kegg
(3b)-Cholesta-5,7-dien-3-ol	Generator
(3Β)-cholesta-5,7-dien-3-ol	Generator
5,7-Cholestadien-3-b-ol	Generator
5,7-Cholestadien-3-β-ol	Generator
5,7-Cholestadien-3b-ol	Generator
5,7-Cholestadien-3β-ol	Generator
Cholesta-5,7-dien-3b-ol	Generator
Cholesta-5,7-dien-3β-ol	Generator
(-)-7-Dehydrocholesterol	HMDB
10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol	HMDB
17-(1,5-Dimethylhexyl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	HMDB
5,7-Cholestandien-3-ol	HMDB
5,7-Cholestandien-3beta-ol	HMDB
7,8-Dehydro-cholesterol	HMDB
7,8-Didehydrocholesterol	HMDB
7-Dehydro-cholesterol	HMDB
7-Dehydrocholesterin	HMDB
7DHC	HMDB
Cholesta-5,7-dien-3 beta -ol	HMDB
Cholesta-5,7-dien-3-beta-ol	HMDB
Cholesta-5,7-dien-3-ol	HMDB
Dehydrocholesterin	HMDB
Dehydrocholesterol	HMDB
Delta5,7-Cholestadien-3beta-ol	HMDB
Delta5,7-Cholesterol	HMDB
Delta7-Cholesterol	HMDB
Provitamin-D3	HMDB
Provitamin D(3)	HMDB
Cholesta-5,7-dien-3 beta-ol	HMDB
7-Dehydrocholesterol, (3beta,10alpha)-isomer	HMDB
7-Dehydrocholesterol, (3beta,9beta,10alpha)-isomer	HMDB
7-DHC	HMDB
7-Dehydrocholesterol, (3alpha)-isomer	HMDB
7-Dehydrocholesterol, (3beta,9beta)-isomer	HMDB

Chemical Formula

C₂₇H₄₄O

Average Molecular Weight

384.6377

Monoisotopic Molecular Weight

384.33921603

IUPAC Name

(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

Traditional Name

(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

CAS Registry Number

434-16-2

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

InChI Key

UCTLRSWJYQTBFZ-DDPQNLDTSA-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
Cholesterol-skeleton
3-hydroxy-delta-5-steroid
3-hydroxy-delta-7-steroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:17759 )
3beta-sterol (CHEBI:17759 )
Vitamin D3 and derivatives (C01164 )
Cholestane and derivatives (C01164 )
Cholesterol and derivatives (LMST01010069 )

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0000032)

Genetic disorder

Inborn errors of metabolism

Smith-Lemli-Opitz syndrome (HMDB: HMDB0000032)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 11590227)
Cerebrospinal Fluid (CSF) (PMID: 10946022)
Cerebrospinal fluid (HMDB: HMDB0000032)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0000032)

Tissue

All Tissues (HMDB: HMDB0000032)

Epithelium

Epidermis (HMDB: HMDB0000032)

Connective tissue

Adipose tissue (HMDB: HMDB0000032)

Nervous tissue

Hepatic tissue (HMDB: HMDB0000032)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0000032)

Fibroblasts (HMDB: HMDB0000032)

Organ

Gland

Adrenal Gland (HMDB: HMDB0000032)
Adrenal Gland (HMDB: HMDB0000032)

Excreta

Biofluid or Excreta

Urine (PMID: 16451140)

Fetus (HMDB: HMDB0000032)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000032)

Source

Endogenous

Endogenous (HMDB: HMDB0000032)

Plant

Animal

Animal (HMDB: HMDB0000032)

Exogenous

Food

Food (HMDB: HMDB0000032)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0000032)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroid Biosynthesis (HMDB: HMDB0000032)
Fatty Acid Metabolism (HMDB: HMDB0000032)
Kandutsch-Russell Pathway (Cholesterol Biosynthesis) (PathBank: SMP0121060)
Molting Hormone Biosynthesis (PathBank: SMP0121061)

Disease pathway

Smith-Lemli-Opitz Syndrome (SLOS) (HMDB: HMDB0000032)
Desmosterolosis (PathBank: SMP0120692)
Mevalonic Aciduria (PathBank: SMP0120794)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (HMDB: HMDB0000032)
Lysosomal Acid Lipase Deficiency (Wolman Disease) (PathBank: SMP0120512)
Cholesteryl Ester Storage Disease (PathBank: SMP0120573)
CHILD Syndrome (PathBank: SMP0120464)
Wolman Disease (PathBank: SMP0120576)
Chondrodysplasia Punctata II, X-Linked Dominant (CDPX2) (PathBank: SMP0120685)
Hypercholesterolemia (PathBank: SMP0120769)
Hyper-IgD Syndrome (PathBank: SMP0120574)

Drug action pathway

Alendronate Action Pathway (HMDB: HMDB0000032)
Ibandronate Action Pathway (PathBank: SMP0000079)
Simvastatin Action Pathway (PathBank: SMP0000082)
Pravastatin Action Pathway (PathBank: SMP0000089)
Rosuvastatin Action Pathway (PathBank: SMP0000092)
Alendronate Action Pathway (PathBank: SMP0000095)
Lovastatin Action Pathway (PathBank: SMP0000099)
Zoledronate Action Pathway (PathBank: SMP0000107)
Cerivastatin Action Pathway (PathBank: SMP0000111)
Risedronate Action Pathway (PathBank: SMP0000112)
Pamidronate Action Pathway (PathBank: SMP0000117)
Fluvastatin Action Pathway (PathBank: SMP0000119)
Atorvastatin Action Pathway (PathBank: SMP0000131)

Lipid metabolism pathway (HMDB: HMDB0000032)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000032)

Cellular process

Cell signaling (HMDB: HMDB0000032)

Biochemical process

Lipid transport (HMDB: HMDB0000032)

Multicellular process

Inflammatory response (HMDB: HMDB0000032)

Role

Biological role

Human metabolite (HMDB: HMDB0000032)
Membrane stabilizer (HMDB: HMDB0000032)

Molecular messenger

Hormone (HMDB: HMDB0000032)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000032)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.3	ALOGPS
logP	6.71	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.47 m³·mol⁻¹	ChemAxon
Polarizability	50.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.513	31661259
DarkChem	[M-H]-	192.74	31661259
AllCCS	[M+H]+	203.495	32859911
AllCCS	[M-H]-	203.026	32859911
DeepCCS	[M-2H]-	243.645	30932474
DeepCCS	[M+Na]+	218.254	30932474
AllCCS	[M+H]+	203.5	32859911
AllCCS	[M+H-H2O]+	201.3	32859911
AllCCS	[M+NH4]+	205.6	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	206.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.33 minutes	32390414
Predicted by Siyang on May 30, 2022	27.7839 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3662.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	873.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	329.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	389.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	683.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1271.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1151.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2302.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	724.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2302.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	840.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	609.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	392.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	796.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Dehydrocholesterol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	2963.9	Standard polar	33892256
7-Dehydrocholesterol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3157.3	Standard non polar	33892256
7-Dehydrocholesterol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3122.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Dehydrocholesterol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3254.1	Semi standard non polar	33892256
7-Dehydrocholesterol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3489.4	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Endoplasmic reticulum

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Adrenal Gland
Brain
Epidermis
Fibroblasts
Liver
Testis

Pathways

Name	SMPDB/PathBank	KEGG
Steroid Biosynthesis
Smith-Lemli-Opitz Syndrome (SLOS)		Not Available
CHILD Syndrome		Not Available
Desmosterolosis		Not Available
Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	5.0 +/- 2.2 uM	Adult (>18 years old)	Both	Normal	11590227	details
Blood	Detected and Quantified	<0.65 uM	Children (1-13 years old)	Male	Normal	24142275	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0 - 0.02 uM	Adult (>18 years old)	Both	Normal	10946022	details
Urine	Detected and Quantified	0.029 (0.0068-0.051) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	16451140	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	369.0 (46.0 - 1220.0) uM	Adult (>18 years old)	Both	Smith-Lemli-Opitz syndrome	11590227	details
Blood	Detected and Quantified	0.21 uM	Children (1-13 years old)	Male	Lathosterolosis	24142275	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.3 +/- 0.2 (0.1 - 0.6) uM	Infant (0-1 year old)	Both	Smith-Lemli-Opitz syndrome	9266395	details

Associated Disorders and Diseases

Disease References

Lathosterolosis
Ho AC, Fung CW, Siu TS, Ma OC, Lam CW, Tam S, Wong VC: Lathosterolosis: a disorder of cholesterol biosynthesis resembling smith-lemli-opitz syndrome. JIMD Rep. 2014;12:129-34. doi: 10.1007/8904_2013_255. Epub 2013 Oct 20. [PubMed:24142275 ]
Smith-Lemli-Opitz syndrome
van Rooij A, Nijenhuis AA, Wijburg FA, Schutgens RB: Highly increased CSF concentrations of cholesterol precursors in Smith-Lemli-Opitz syndrome. J Inherit Metab Dis. 1997 Aug;20(4):578-80. [PubMed:9266395 ] Johnson DW, ten Brink HJ, Jakobs C: A rapid screening procedure for cholesterol and dehydrocholesterol by electrospray ionization tandem mass spectrometry. J Lipid Res. 2001 Oct;42(10):1699-705. [PubMed:11590227 ]

Associated OMIM IDs

607330 (Lathosterolosis)
270400 (Smith-Lemli-Opitz syndrome)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021882

KNApSAcK ID

C00023747

Chemspider ID

Not Available

KEGG Compound ID

C01164

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

7-Dehydrocholesterol

METLIN ID

Not Available

PubChem Compound

439423

PDB ID

Not Available

ChEBI ID

17759

Food Biomarker Ontology

Not Available

VMH ID

7DHCHSTEROL

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

William G. Dauben, Jerome F. Eastham, and Robert A. Micheli A new method for the preparation of 7-dehydrocholesterol. Journal of the American Chemical Society (1951), 73 4496.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Lehmann B, Genehr T, Knuschke P, Pietzsch J, Meurer M: UVB-induced conversion of 7-dehydrocholesterol to 1alpha,25-dihydroxyvitamin D3 in an in vitro human skin equivalent model. J Invest Dermatol. 2001 Nov;117(5):1179-85. [PubMed:11710930 ]
Muzzin KB, Harper LF: Smith-Lemli-Opitz syndrome: a review, case report and dental implications. Spec Care Dentist. 2003;23(1):22-7. [PubMed:12887150 ]
Paterson CR, Moody JP, Pennington CR: Skin content of 7-dehydrocholesterol in patients with malabsorption. Nutrition. 1997 Sep;13(9):771-3. [PubMed:9290088 ]
Jira PE, Wevers RA, de Jong J, Rubio-Gozalbo E, Janssen-Zijlstra FS, van Heyst AF, Sengers RC, Smeitink JA: Simvastatin. A new therapeutic approach for Smith-Lemli-Opitz syndrome. J Lipid Res. 2000 Aug;41(8):1339-46. [PubMed:10946022 ]
Johnson DW, ten Brink HJ, Jakobs C: A rapid screening procedure for cholesterol and dehydrocholesterol by electrospray ionization tandem mass spectrometry. J Lipid Res. 2001 Oct;42(10):1699-705. [PubMed:11590227 ]
van Rooij A, Nijenhuis AA, Wijburg FA, Schutgens RB: Highly increased CSF concentrations of cholesterol precursors in Smith-Lemli-Opitz syndrome. J Inherit Metab Dis. 1997 Aug;20(4):578-80. [PubMed:9266395 ]
Andersson HC, Frentz J, Martinez JE, Tuck-Muller CM, Bellizaire J: Adrenal insufficiency in Smith-Lemli-Opitz syndrome. Am J Med Genet. 1999 Feb 19;82(5):382-4. [PubMed:10069708 ]
GarciaFuentes E, icioso Recio MV, del Castillo Acedo Del Olmo E, atas Jurado MM, Arana Aguera M, Lopez Lopez J: [Biochemical diagnosis of Smith-Lemli-Opitz syndrome in a patient with congenital adrenal hyperplasia]. An Esp Pediatr. 2000 Nov;53(5):482-7. [PubMed:11141372 ]
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Enzymes

Enzyme Details

1. Hydroxymethylglutaryl-CoA synthase, mitochondrial

General function:: Involved in hydroxymethylglutaryl-CoA synthase activity
Specific function:: This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase.
Gene Name:: HMGCS2
Uniprot ID:: P54868
Molecular weight:: 52481.065

References

Honda M, Tint GS, Honda A, Nguyen LB, Chen TS, Shefer S: 7-Dehydrocholesterol down-regulates cholesterol biosynthesis in cultured Smith-Lemli-Opitz syndrome skin fibroblasts. J Lipid Res. 1998 Mar;39(3):647-57. [PubMed:9548596 ]

Enzyme Details

2. Lathosterol oxidase

General function:: Involved in iron ion binding
Specific function:: Catalyzes a dehydrogenation to introduce C5-6 double bond into lathosterol.
Gene Name:: SC5DL
Uniprot ID:: O75845
Molecular weight:: 35300.55

Reactions

Lathosterol + NAD(P)H + Oxygen → 7-Dehydrocholesterol + NAD(P)(+) + Water	details
Lathosterol + NADH + Hydrogen Ion + Oxygen → 7-Dehydrocholesterol + NAD + Water	details
Lathosterol + NADPH + Hydrogen Ion + Oxygen → 7-Dehydrocholesterol + NADP + Water	details

References

Sugawara T, Fujimoto Y, Ishibashi T: Molecular cloning and structural analysis of human sterol C5 desaturase. Biochim Biophys Acta. 2001 Oct 31;1533(3):277-84. [PubMed:11731337 ]

Enzyme Details

3. Non-specific lipid-transfer protein

General function:: Involved in oxidoreductase activity
Specific function:: Mediates in vitro the transfer of all common phospholipids, cholesterol and gangliosides between membranes. May play a role in regulating steroidogenesis.
Gene Name:: SCP2
Uniprot ID:: P22307
Molecular weight:: 34974.505

References

Morin RJ, Brun MJ, Srikantaiah MV: Effect of age and cholestyramine feeding on rat liver 3-hydroxy-3-methyl glutaryl CoA reductase, sterol carrier protein 1 and sterol carrier protein 2 activities. Lipids. 1982 Jul;17(7):507-10. [PubMed:7121212 ]

Enzyme Details

4. 7-dehydrocholesterol reductase

General function:: Involved in 7-dehydrocholesterol reductase activity
Specific function:: Production of cholesterol by reduction of C7-C8 double bond of 7-dehydrocholesterol (7-DHC).
Gene Name:: DHCR7
Uniprot ID:: Q9UBM7
Molecular weight:: 54488.98

Reactions

Cholesterol + NADP → 7-Dehydrocholesterol + NADPH	details
Cholesterol + NAD → 7-Dehydrocholesterol + NADH + Hydrogen Ion	details
Cholesterol + NADP → 7-Dehydrocholesterol + NADPH + Hydrogen Ion	details

References

Porter FD: Smith-Lemli-Opitz syndrome: pathogenesis, diagnosis and management. Eur J Hum Genet. 2008 May;16(5):535-41. doi: 10.1038/ejhg.2008.10. Epub 2008 Feb 20. [PubMed:18285838 ]

Enzyme Details

5. Cholesterol side-chain cleavage enzyme, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:: CYP11A1
Uniprot ID:: P05108
Molecular weight:: 60101.87

References

Guryev O, Carvalho RA, Usanov S, Gilep A, Estabrook RW: A pathway for the metabolism of vitamin D3: unique hydroxylated metabolites formed during catalysis with cytochrome P450scc (CYP11A1). Proc Natl Acad Sci U S A. 2003 Dec 9;100(25):14754-9. Epub 2003 Dec 1. [PubMed:14657394 ]

Enzyme Details

6. Delta(24)-sterol reductase

General function:: Energy production and conversion
Specific function:: Catalyzes the reduction of the delta-24 double bond of sterol intermediates. Protects cells from oxidative stress by reducing caspase 3 activity during apoptosis induced by oxidative stress. Also protects against amyloid-beta peptide-induced apoptosis.
Gene Name:: DHCR24
Uniprot ID:: Q15392
Molecular weight:: 60100.805

Reactions

7-Dehydrodesmosterol + NADPH + Hydrogen Ion → 7-Dehydrocholesterol + NADP	details

Showing metabocard for 7-Dehydrocholesterol (HMDB0000032)

MOL for HMDB0000032 (7-Dehydrocholesterol)

3D MOL for HMDB0000032 (7-Dehydrocholesterol)

3D SDF for HMDB0000032 (7-Dehydrocholesterol)

3D-SDF for HMDB0000032 (7-Dehydrocholesterol)

PDB for HMDB0000032 (7-Dehydrocholesterol)

3D PDB for HMDB0000032 (7-Dehydrocholesterol)

SMILES for HMDB0000032 (7-Dehydrocholesterol)

INCHI for HMDB0000032 (7-Dehydrocholesterol)

Structure for HMDB0000032 (7-Dehydrocholesterol)

3D Structure for HMDB0000032 (7-Dehydrocholesterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

References

Reactions

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