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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:36:37 UTC

Update Date

2021-09-23 19:36:37 UTC

HMDB ID

HMDB0302672

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methyl-trans-22-dehydrocholesterol

Description

24-Methyl-trans-22-dehydrocholesterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 24-Methyl-trans-22-dehydrocholesterol 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 02241212332D          

 29 32  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 29  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  4  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0302672
     RDKit          3D
24-Methyl-trans-22-dehydrocholesterol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.8431    0.9893   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450   -0.0072    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    0.2326    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    0.1826    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -0.8542    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.0919   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.7707   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.8459   -1.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5755   -0.2362   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.6123   -1.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1185   -0.7108   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.5468   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    1.1325   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.8322   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.9932    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    1.6337    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.4290    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    0.1156    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.5761    1.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0126   -1.7266    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.8067   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -1.4318   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.7388    0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4329   -1.7070    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.4783    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.7282    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.2090    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    0.5977   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2788    1.7288   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    0.5856   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    1.1128   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711    1.9698   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -1.0264    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    0.9395    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3526   -0.6858    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.7120    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    1.1758    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -1.8823    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.8215    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -0.6521    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7773   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.4700    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -1.9795   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    0.0739   -2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.9908   -3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    0.6247   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -1.5396   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7516   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -1.6066   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    1.2574   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.2653   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    2.2532   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.7669   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.3669    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.8510   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    2.4656    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.0787    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.4901    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068    0.1064    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -1.6871    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -1.5079   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    0.1445   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.3612   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -2.5104   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -2.3523    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -2.3495    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.1617    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -1.2733   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.6135    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -1.7797    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -0.3449    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.0917    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    1.8724   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.6924    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    2.7248   -0.4210 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv0541 02241212332D          

 29 32  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 29  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  4  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302672

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20-,22+,23?,24-,25?,26?,27+,28-/m1/s1

> <INCHI_KEY>
OILXMJHPFNGGTO-NEOZPDRJSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.74353715636622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,14R,15R)-14-[(2R,3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
7.037986470333335

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.28169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,14R,15R)-14-[(2R,3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302672
     RDKit          3D
24-Methyl-trans-22-dehydrocholesterol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.8431    0.9893   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450   -0.0072    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    0.2326    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    0.1826    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -0.8542    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.0919   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.7707   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.8459   -1.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5755   -0.2362   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.6123   -1.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1185   -0.7108   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.5468   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    1.1325   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.8322   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.9932    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    1.6337    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.4290    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    0.1156    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.5761    1.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0126   -1.7266    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.8067   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -1.4318   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.7388    0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4329   -1.7070    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.4783    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.7282    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.2090    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    0.5977   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2788    1.7288   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    0.5856   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    1.1128   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711    1.9698   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -1.0264    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    0.9395    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3526   -0.6858    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.7120    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    1.1758    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -1.8823    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.8215    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -0.6521    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7773   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.4700    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -1.9795   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    0.0739   -2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.9908   -3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    0.6247   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -1.5396   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7516   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -1.6066   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    1.2574   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.2653   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    2.2532   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.7669   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.3669    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.8510   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    2.4656    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.0787    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.4901    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068    0.1064    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -1.6871    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -1.5079   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    0.1445   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.3612   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -2.5104   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -2.3523    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -2.3495    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.1617    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -1.2733   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.6135    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -1.7797    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -0.3449    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.0917    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    1.8724   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.6924    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    2.7248   -0.4210 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.265   1.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.931   0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.931  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.265  -1.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.599  -0.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.599   0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.932   1.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.932  -1.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.266  -0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.266   0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.266   3.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.932   3.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.933   3.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.267   3.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.267   1.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.600   1.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.600   3.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.586   2.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.474   4.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.933   5.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.600   6.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.267   6.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.601   5.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.934   6.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.268   5.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.934   7.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.602   6.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.268   3.775   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.598  -1.615   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   18                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   16    7                                                  
CONECT   11   12   17                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   11   13   16   19                                             
CONECT   18    6                                                            
CONECT   19   17                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    3                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0302672
HETATM    1  C1  UNL     1      -6.843   0.989  -0.602  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.345  -0.007   0.424  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.148   0.233   1.691  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.897   0.183   0.768  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.516  -0.854   1.787  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.999   0.092  -0.398  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.018  -0.771  -0.515  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.137  -0.846  -1.681  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.575  -0.236  -2.944  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.705  -0.612  -1.303  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.119  -0.711  -2.582  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.933   0.547  -2.681  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.929   1.133  -1.289  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.232   0.832  -0.644  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.735   1.993   0.182  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.908   1.634   1.006  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.327   0.429   1.251  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.537   0.116   2.103  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.517  -0.576   1.170  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.013  -1.727   1.752  1.00  0.00           O  
HETATM   21  C20 UNL     1       5.974  -0.807  -0.202  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.612  -1.432  -0.232  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.630  -0.739   0.695  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.433  -1.707   1.872  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.313  -0.478   0.058  1.00  0.00           C  
HETATM   26  C25 UNL     1       1.151  -0.728   0.990  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.016   0.209   0.855  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.301   0.598  -0.603  1.00  0.00           C  
HETATM   29  C28 UNL     1      -1.279   1.729  -0.484  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.831   0.586  -0.963  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.153   1.113  -1.453  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.071   1.970  -0.120  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.560  -1.026   0.071  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.612   0.939   2.370  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.353  -0.686   2.246  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.125   0.712   1.467  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.769   1.176   1.245  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.578  -1.882   1.359  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.141  -0.822   2.693  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.455  -0.652   2.079  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.142   0.777  -1.216  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.854  -1.470   0.310  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.155  -1.979  -1.912  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.643   0.074  -2.998  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.501  -0.991  -3.790  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.001   0.625  -3.331  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.393  -1.540  -0.719  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.514  -0.752  -3.491  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.763  -1.607  -2.621  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.541   1.257  -3.443  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.951   0.265  -3.025  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.873   2.253  -1.381  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.990   0.767  -1.487  1.00  0.00           H  
HETATM   54  H25 UNL     1       1.914   2.367   0.811  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.049   2.851  -0.461  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.468   2.466   1.445  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.925   1.079   2.437  1.00  0.00           H  
HETATM   58  H29 UNL     1       5.276  -0.490   2.974  1.00  0.00           H  
HETATM   59  H30 UNL     1       7.407   0.106   1.050  1.00  0.00           H  
HETATM   60  H31 UNL     1       7.972  -1.687   1.978  1.00  0.00           H  
HETATM   61  H32 UNL     1       6.668  -1.508  -0.718  1.00  0.00           H  
HETATM   62  H33 UNL     1       6.031   0.144  -0.762  1.00  0.00           H  
HETATM   63  H34 UNL     1       4.220  -1.361  -1.268  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.722  -2.510  -0.001  1.00  0.00           H  
HETATM   65  H36 UNL     1       2.568  -2.352   1.722  1.00  0.00           H  
HETATM   66  H37 UNL     1       4.354  -2.349   1.995  1.00  0.00           H  
HETATM   67  H38 UNL     1       3.344  -1.162   2.833  1.00  0.00           H  
HETATM   68  H39 UNL     1       2.209  -1.273  -0.745  1.00  0.00           H  
HETATM   69  H40 UNL     1       1.555  -0.613   2.030  1.00  0.00           H  
HETATM   70  H41 UNL     1       0.786  -1.780   0.926  1.00  0.00           H  
HETATM   71  H42 UNL     1      -0.920  -0.345   1.173  1.00  0.00           H  
HETATM   72  H43 UNL     1       0.030   1.092   1.518  1.00  0.00           H  
HETATM   73  H44 UNL     1      -1.944   1.872  -1.340  1.00  0.00           H  
HETATM   74  H45 UNL     1      -1.791   1.692   0.489  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.725   2.725  -0.421  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   28   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   28   52
CONECT   14   15   25   53
CONECT   15   16   54   55
CONECT   16   17   17   56
CONECT   17   18   23
CONECT   18   19   57   58
CONECT   19   20   21   59
CONECT   20   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0302672
     RDKit          3D
24-Methyl-trans-22-dehydrocholesterol
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.8431    0.9893   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450   -0.0072    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    0.2326    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    0.1826    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -0.8542    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.0919   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.7707   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.8459   -1.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5755   -0.2362   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.6123   -1.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1185   -0.7108   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.5468   -2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    1.1325   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.8322   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.9932    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    1.6337    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.4290    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    0.1156    2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.5761    1.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0126   -1.7266    1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.8067   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -1.4318   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.7388    0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4329   -1.7070    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.4783    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.7282    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.2090    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    0.5977   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2788    1.7288   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    0.5856   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    1.1128   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711    1.9698   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -1.0264    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    0.9395    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3526   -0.6858    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1246    0.7120    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    1.1758    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -1.8823    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.8215    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -0.6521    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.7773   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.4700    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -1.9795   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    0.0739   -2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.9908   -3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    0.6247   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -1.5396   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7516   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -1.6066   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    1.2574   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.2653   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    2.2532   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.7669   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.3669    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.8510   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    2.4656    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.0787    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.4901    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068    0.1064    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -1.6871    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -1.5079   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    0.1445   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.3612   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -2.5104   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -2.3523    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -2.3495    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.1617    2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -1.2733   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.6135    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -1.7797    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -0.3449    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.0917    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    1.8724   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.6924    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    2.7248   -0.4210 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O

Average Molecular Weight

398.6642

Monoisotopic Molecular Weight

398.354866094

IUPAC Name

(2R,5S,14R,15R)-14-[(2R,3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

(2R,5S,14R,15R)-14-[(2R,3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20-,22+,23?,24-,25?,26?,27+,28-/m1/s1

InChI Key

OILXMJHPFNGGTO-NEOZPDRJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-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

Not Available

Sunflower (FooDB: FOOD00086)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.48	ALOGPS
logP	7.04	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	18.2	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	4	ChemAxon
Refractivity	126.28 m³·mol⁻¹	ChemAxon
Polarizability	51.74 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
AllCCS	[M+H]+	205.66	32859911
AllCCS	[M+H-H2O]+	203.488	32859911
AllCCS	[M+Na]+	208.232	32859911
AllCCS	[M+NH4]+	207.659	32859911
AllCCS	[M-H]-	205.105	32859911
AllCCS	[M+Na-2H]-	206.987	32859911
AllCCS	[M+HCOO]-	209.213	32859911
DeepCCS	[M-2H]-	236.357	30932474
DeepCCS	[M+Na]+	211.781	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 10V, Positive-QTOF	splash10-001j-1019000000-d2a9213fdb0b831aca7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 20V, Positive-QTOF	splash10-001j-7149000000-b8201856d05b07279fab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 40V, Positive-QTOF	splash10-001r-8093000000-aaafb14af110bb89ca15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 10V, Negative-QTOF	splash10-0002-0009000000-ed57567960e63f7abdc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 20V, Negative-QTOF	splash10-0002-0009000000-01b7770bc8eb16940db5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 40V, Negative-QTOF	splash10-001i-3019000000-7adb9be38912943ec788	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 10V, Positive-QTOF	splash10-0002-0019000000-187fec7768afa4ff0ab4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 20V, Positive-QTOF	splash10-0a4i-9155000000-580c095dec486e69551a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 40V, Positive-QTOF	splash10-0a59-9410000000-99db4d1d93a0cd788f89	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 10V, Negative-QTOF	splash10-0002-0009000000-0ca06bc1a59e9690d939	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 20V, Negative-QTOF	splash10-0002-0009000000-1e3548d588af0130a112	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methyl-trans-22-dehydrocholesterol 40V, Negative-QTOF	splash10-0002-0019000000-31a5c970aed3eeaa8ea9	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005692

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

Not Available

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

Not Available

Showing metabocard for 24-Methyl-trans-22-dehydrocholesterol (HMDB0302672)

MOL for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

3D MOL for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

3D SDF for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

3D-SDF for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

PDB for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

3D PDB for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

SMILES for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

INCHI for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

Structure for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

3D Structure for HMDB0302672 (24-Methyl-trans-22-dehydrocholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra