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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059615

Secondary Accession Numbers

HMDB59615

Metabolite Identification

Common Name

5-alpha-Cholesta-7,24-dien-3-beta-ol

Description

5-alpha-Cholesta-7,24-dien-3-beta-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 5-alpha-Cholesta-7,24-dien-3-beta-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 06301311492D          

 30 33  0  0  0  0            999 V2000
    7.0663    4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    4.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    4.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    2.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0226   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1493    0.3045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7204    0.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0115   -0.1367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1382    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1151   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    0.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 19  3  1  6  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  1  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  1  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  1  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
M  END

HMDB0059615
     RDKit          3D
5-alpha-Cholesta-7,24-dien-3-beta-ol
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.6330    0.3766    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -0.8115    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -2.1548    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -0.7146   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.5951   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.7056   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.5453   -0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2161    1.5844    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.5469   -1.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7363   -0.6452   -2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.2477   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -0.1835   -1.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7507   -0.4466   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.5933   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -1.8797   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.7732    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -0.8278    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5072   -0.3486   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5195    0.4609    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.3215   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124    1.0732   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.5808    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1384    1.5658    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.7344   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4894    1.0378    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.2932    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    0.2070   -0.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8356   -0.9812    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.1301    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    0.0993    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    0.8778    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.8613    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -2.0592    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -2.5431    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -1.5907   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    1.4692   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.6293   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    1.7617   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    0.0625   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -0.5007    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    2.1517    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.0805    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    2.3865    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.4934   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4229   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.3231   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.3595   -3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -2.2298   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.7185   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -2.4530   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -2.0203   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -2.8490    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.9439    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503   -1.8552    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495   -0.1571    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -1.2283   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2253    0.5059   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -0.3781   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    1.0607   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.9892   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    2.1567   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    1.2151    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.5445    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    1.7244    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    1.6391   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    0.2016    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    1.9453    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2565    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.3646    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -1.4490    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.6900    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.5706    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  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  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 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
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 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  6
 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


  Mrv0541 06301311492D          

 30 33  0  0  0  0            999 V2000
    7.0663    4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    4.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    4.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    2.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0226   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1493    0.3045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7204    0.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0115   -0.1367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1382    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1151   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    0.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  2  0  0  0  0
 19  3  1  6  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  1  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  1  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  1  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059615

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2CC(O)CC[C@]12C

> <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/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21?,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
PKEPPDGGTSZLBL-CTHJMSMNSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.6940844469525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
6.707309549333335

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.46649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesta-7,24-dien-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059615
     RDKit          3D
5-alpha-Cholesta-7,24-dien-3-beta-ol
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.6330    0.3766    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -0.8115    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -2.1548    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -0.7146   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.5951   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.7056   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.5453   -0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2161    1.5844    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.5469   -1.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7363   -0.6452   -2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.2477   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -0.1835   -1.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7507   -0.4466   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.5933   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -1.8797   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.7732    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -0.8278    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5072   -0.3486   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5195    0.4609    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.3215   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124    1.0732   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.5808    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1384    1.5658    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.7344   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4894    1.0378    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.2932    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    0.2070   -0.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8356   -0.9812    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.1301    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    0.0993    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    0.8778    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.8613    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -2.0592    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -2.5431    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -1.5907   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    1.4692   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.6293   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    1.7617   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    0.0625   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -0.5007    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    2.1517    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.0805    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    2.3865    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.4934   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4229   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.3231   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.3595   -3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -2.2298   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.7185   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -2.4530   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -2.0203   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -2.8490    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.9439    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503   -1.8552    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495   -0.1571    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -1.2283   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2253    0.5059   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -0.3781   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    1.0607   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.9892   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    2.1567   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    1.2151    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.5445    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    1.7244    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    1.6391   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    0.2016    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    1.9453    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2565    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.3646    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -1.4490    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.6900    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.5706    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  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  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 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
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 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  6
 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                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      13.190   8.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.643   8.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.727   5.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.538   1.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.998   3.642   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.730   5.886   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.232   6.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.274   4.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.253  -2.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.576  -1.759   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.238   1.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.349   0.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.779  -0.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.544   0.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.514   2.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.586  -2.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.689   7.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.772   4.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.909  -1.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.758  -1.831   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.555  -0.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.316   2.604   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.879   0.568   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.211   0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.888  -0.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.858   2.108   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.082  -2.618   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       6.060  -0.961   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.206   1.699   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   22                                                       
CONECT   11   12   23                                                       
CONECT   12   11   24                                                       
CONECT   13   15   21                                                       
CONECT   14   16   25                                                       
CONECT   15   13   26                                                       
CONECT   16   14   27                                                       
CONECT   17   20   21                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    8   23                                                  
CONECT   20    9   17   26                                                  
CONECT   21   13   17   28                                                  
CONECT   22   10   24   25                                                  
CONECT   23   11   19   27                                                  
CONECT   24   12   22   27   29                                             
CONECT   25   14   22   26   30                                             
CONECT   26    4   15   20   25                                             
CONECT   27    5   16   23   24                                             
CONECT   28   21                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0059615
HETATM    1  C1  UNL     1       6.633   0.377   1.554  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.338  -0.812   0.733  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.645  -2.155   1.294  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.823  -0.715  -0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.501   0.595  -1.052  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.064   0.706  -1.483  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.053   0.545  -0.376  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.216   1.584   0.677  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.707   0.547  -1.046  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.736  -0.645  -2.019  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.324  -1.248  -1.972  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.429  -0.183  -1.307  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.751  -0.447  -0.784  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.343  -1.593  -0.843  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.705  -1.880  -0.306  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.172  -0.773   0.598  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.630  -0.828   0.940  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.507  -0.349  -0.150  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.520   0.461   0.415  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.859   0.322  -1.307  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.612   1.073  -1.037  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.800   0.581   0.144  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.138   1.566   1.277  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.377   0.734  -0.155  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.489   1.038   1.043  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.063   1.293   0.599  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.560   0.207  -0.188  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.836  -0.981   0.702  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.212   1.130   0.948  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.274   0.099   2.452  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.715   0.878   1.885  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.916  -2.861   0.494  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.520  -2.059   1.982  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.777  -2.543   1.897  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.608  -1.591  -1.059  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.855   1.469  -0.494  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.086   0.629  -2.022  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.936   1.762  -1.862  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.835   0.062  -2.347  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.203  -0.501   0.024  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.188   2.152   0.564  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.288   1.080   1.661  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.451   2.387   0.636  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.562   1.493  -1.568  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.415  -1.423  -1.617  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.973  -0.323  -3.049  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.028  -1.359  -3.019  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.312  -2.230  -1.509  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.445   0.718  -1.977  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.844  -2.453  -1.316  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.377  -2.020  -1.168  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.644  -2.849   0.226  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.632  -0.944   1.579  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.950  -1.855   1.243  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.750  -0.157   1.845  1.00  0.00           H  
HETATM   56  H28 UNL     1      -7.076  -1.228  -0.574  1.00  0.00           H  
HETATM   57  H29 UNL     1      -8.225   0.506  -0.302  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.761  -0.378  -2.193  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.629   1.061  -1.696  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.966   0.989  -1.961  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.836   2.157  -0.959  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.711   1.215   2.226  1.00  0.00           H  
HETATM   63  H35 UNL     1      -3.675   2.544   1.002  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.247   1.724   1.311  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.232   1.639  -0.830  1.00  0.00           H  
HETATM   66  H38 UNL     1      -1.504   0.202   1.771  1.00  0.00           H  
HETATM   67  H39 UNL     1      -1.826   1.945   1.556  1.00  0.00           H  
HETATM   68  H40 UNL     1      -0.047   2.256   0.057  1.00  0.00           H  
HETATM   69  H41 UNL     1       0.509   1.365   1.574  1.00  0.00           H  
HETATM   70  H42 UNL     1      -0.115  -1.449   0.999  1.00  0.00           H  
HETATM   71  H43 UNL     1       1.552  -1.690   0.280  1.00  0.00           H  
HETATM   72  H44 UNL     1       1.289  -0.571   1.641  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8    9   40
CONECT    8   41   42   43
CONECT    9   10   27   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   27   49
CONECT   13   14   14   24
CONECT   14   15   50
CONECT   15   16   51   52
CONECT   16   17   22   53
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

HMDB0059615
     RDKit          3D
5-alpha-Cholesta-7,24-dien-3-beta-ol
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.6330    0.3766    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -0.8115    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -2.1548    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -0.7146   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.5951   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.7056   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.5453   -0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2161    1.5844    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.5469   -1.0465 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7363   -0.6452   -2.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.2477   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -0.1835   -1.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7507   -0.4466   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.5933   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -1.8797   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -0.7732    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -0.8278    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5072   -0.3486   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5195    0.4609    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.3215   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124    1.0732   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.5808    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1384    1.5658    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.7344   -0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4894    1.0378    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.2932    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    0.2070   -0.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8356   -0.9812    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.1301    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    0.0993    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    0.8778    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   -2.8613    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -2.0592    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -2.5431    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -1.5907   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    1.4692   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.6293   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    1.7617   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    0.0625   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -0.5007    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    2.1517    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.0805    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    2.3865    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    1.4934   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -1.4229   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.3231   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.3595   -3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -2.2298   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.7185   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -2.4530   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -2.0203   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -2.8490    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -0.9439    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503   -1.8552    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495   -0.1571    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -1.2283   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2253    0.5059   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610   -0.3781   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    1.0607   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.9892   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    2.1567   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    1.2151    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.5445    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    1.7244    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    1.6391   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    0.2016    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    1.9453    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.2565    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.3646    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -1.4490    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.6900    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.5706    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  1  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  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 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
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  6
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 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  6
 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
5-a-Cholesta-7,24-dien-3-b-ol	Generator
5-Α-cholesta-7,24-dien-3-β-ol	Generator

Chemical Formula

C₂₇H₄₄O

Average Molecular Weight

384.6377

Monoisotopic Molecular Weight

384.33921603

IUPAC Name

(1R,2S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

cholesta-7,24-dien-3-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2CC(O)CC[C@]12C

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/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21?,23-,24+,25+,26+,27-/m1/s1

InChI Key

PKEPPDGGTSZLBL-CTHJMSMNSA-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
3-hydroxy-delta-7-steroid
Delta-7-steroid
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

Cellular substructure

Membrane (HMDB: HMDB0059615)

Source

Exogenous

Exogenous (HMDB: HMDB0059615)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	7.4	ALOGPS
logP	6.71	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	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	4	ChemAxon
Refractivity	121.47 m³·mol⁻¹	ChemAxon
Polarizability	49.69 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]+	195.606	31661259
DarkChem	[M-H]-	191.505	31661259
DeepCCS	[M-2H]-	240.557	30932474
DeepCCS	[M+Na]+	217.035	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	201.9	32859911
AllCCS	[M+NH4]+	206.1	32859911
AllCCS	[M+Na]+	206.7	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	208.1	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	9.31 minutes	32390414
Predicted by Siyang on May 30, 2022	24.1684 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3600.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	695.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	294.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	268.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	978.8 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	971.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1887.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	669.5 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	1862.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	651.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	568.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	264.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	626.5 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-alpha-Cholesta-7,24-dien-3-beta-ol	[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2CC(O)CC[C@]12C	2618.3	Standard polar	33892256
5-alpha-Cholesta-7,24-dien-3-beta-ol	[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2CC(O)CC[C@]12C	3171.8	Standard non polar	33892256
5-alpha-Cholesta-7,24-dien-3-beta-ol	[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@]1([H])C2=CCC2CC(O)CC[C@]12C	3243.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-alpha-Cholesta-7,24-dien-3-beta-ol,1TMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3301.3	Semi standard non polar	33892256
5-alpha-Cholesta-7,24-dien-3-beta-ol,1TBDMS,isomer #1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3527.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-1019000000-e0608e518d563b61a86b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol GC-MS (1 TMS) - 70eV, Positive	splash10-002f-3005900000-d8ed9d20e09e9fa8cc7d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 10V, Positive-QTOF	splash10-014r-0019000000-7a6c3d9d9c76b57c466d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 20V, Positive-QTOF	splash10-014r-3149000000-c495f8dafd8943c3d42e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 40V, Positive-QTOF	splash10-0cdi-4359000000-ad675d67e0ffcf298cfd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 10V, Negative-QTOF	splash10-001i-0009000000-8ff4cced50a3c638abba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 20V, Negative-QTOF	splash10-001i-0009000000-7c6022da576a7535f88d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 40V, Negative-QTOF	splash10-0uxr-1019000000-d3fac15fb12cab1c814f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 10V, Positive-QTOF	splash10-000i-0009000000-ffb2bf5e64e9c99483b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 20V, Positive-QTOF	splash10-0a4l-9254000000-6f86982d51508e952c8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 40V, Positive-QTOF	splash10-0a4i-8942000000-fbb98595583323d36bfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 10V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 20V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-alpha-Cholesta-7,24-dien-3-beta-ol 40V, Negative-QTOF	splash10-00lr-0019000000-c7d65d4c7e80bd10c22f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22295536

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Enzymes

Enzyme Details

1. 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

Lathosterol + NADP → 5-alpha-Cholesta-7,24-dien-3-beta-ol + NADPH	details

Showing metabocard for 5-alpha-Cholesta-7,24-dien-3-beta-ol (HMDB0059615)

MOL for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

3D MOL for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

3D SDF for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

3D-SDF for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

PDB for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

3D PDB for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

SMILES for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

INCHI for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

Structure for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

3D Structure for HMDB0059615 (5-alpha-Cholesta-7,24-dien-3-beta-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions