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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:30:32 UTC

Update Date

2021-09-23 21:30:34 UTC

HMDB ID

HMDB0302890

Secondary Accession Numbers

None

Metabolite Identification

Common Name

delta-24-Cholesterol

Description

delta-24-Cholesterol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. delta-24-Cholesterol 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 02241212352D          

 28 31  0  0  0  0            999 V2000
   -2.3977   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -4.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3977   -4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -3.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9688   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4601   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -4.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6035   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0302890
     RDKit          3D
delta-24-Cholesterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.9990   -0.6449   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -1.6382   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -2.9513   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -1.3845    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.0634    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -0.2352    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.1490    0.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4718    1.9159   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    1.1952    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    2.6287    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.5609   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.3167   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.6064   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    1.3486   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    0.7851   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.1211   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.6269   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395   -0.0172    1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5890   -0.6249    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028   -0.0187    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -0.9848    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.7312    0.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2125   -2.0652   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    0.2296    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.3512    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -0.7535    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.4377   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0440   -0.1442   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -1.0366   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.2969   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642   -0.3641   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -3.3830   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -2.8535    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -3.6651    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -2.1067    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.4141    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.5993   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.7621    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -0.8762   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.6202    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.6616   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.2075   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.4421   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.8786    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    3.1272    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    3.2532   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    3.4407   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    2.5929    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.5998   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -0.3687   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.1432   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.4450   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    1.1247   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045   -0.3521   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144   -1.7472   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999    1.0613    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1645    0.0776    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.3406    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    0.9970    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.9283    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -2.0153    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -2.0287   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -2.6883    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.6253    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.1048    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -1.2932    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.2893    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.1959    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.5263   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    0.2929   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.2499   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -0.0802   -2.6107 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  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  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 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  0
 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 02241212352D          

 28 31  0  0  0  0            999 V2000
   -2.3977   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -4.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3977   -4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -3.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9688   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -2.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4601   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -4.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6035   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302890

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1

> <INCHI_KEY>
AVSXSVCZWQODGV-DXMGKPOZSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23687985014301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.707309549333335

> <ALOGPS_LOGS>
-6.53

> <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>
121.46649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302890
     RDKit          3D
delta-24-Cholesterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.9990   -0.6449   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -1.6382   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -2.9513   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -1.3845    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.0634    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -0.2352    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.1490    0.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4718    1.9159   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    1.1952    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    2.6287    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.5609   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.3167   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.6064   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    1.3486   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    0.7851   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.1211   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.6269   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395   -0.0172    1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5890   -0.6249    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028   -0.0187    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -0.9848    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.7312    0.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2125   -2.0652   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    0.2296    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.3512    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -0.7535    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.4377   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0440   -0.1442   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -1.0366   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.2969   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642   -0.3641   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -3.3830   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -2.8535    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -3.6651    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -2.1067    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.4141    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.5993   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.7621    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -0.8762   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.6202    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.6616   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.2075   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.4421   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.8786    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    3.1272    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    3.2532   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    3.4407   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    2.5929    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.5998   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -0.3687   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.1432   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.4450   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    1.1247   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045   -0.3521   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144   -1.7472   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999    1.0613    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1645    0.0776    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.3406    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    0.9970    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.9283    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -2.0153    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -2.0287   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -2.6883    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.6253    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.1048    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -1.2932    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.2893    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.1959    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.5263   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    0.2929   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.2499   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -0.0802   -2.6107 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  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  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 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  0
 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                                 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      -4.476  -6.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.809  -6.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.809  -8.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.476  -9.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.142  -8.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.142  -6.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.808  -6.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.808  -9.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.475  -8.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.475  -6.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.475  -3.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.808  -4.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.193  -3.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.859  -4.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.859  -6.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.526  -6.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.526  -4.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.143  -9.090   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.142  -5.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.859  -2.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.526  -1.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.193  -2.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.860  -2.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.194  -1.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.527  -2.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.861  -1.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.527  -3.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.859  -1.390   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0302890
HETATM    1  C1  UNL     1       6.999  -0.645  -1.160  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.580  -1.638  -0.150  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.268  -2.951  -0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.600  -1.385   0.702  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.916  -0.063   0.625  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.429  -0.235   0.340  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.814   1.149   0.278  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.472   1.916  -0.822  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.350   1.195   0.404  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.857   2.629   0.358  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.586   2.561  -0.092  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.684   1.317  -0.926  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.011   0.606  -0.838  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.055   1.349  -1.612  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.392   0.785  -1.282  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.622  -0.121  -0.359  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.998  -0.627  -0.098  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.440  -0.017   1.212  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.589  -0.625   1.711  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.303  -0.019   2.168  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.191  -0.985   1.855  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.556  -0.731   0.513  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.213  -2.065  -0.098  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.408   0.230   0.557  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.190  -0.351   1.237  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.119  -0.753   0.271  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.478   0.438  -0.488  1.00  0.00           C  
HETATM   28  C27 UNL     1       1.044  -0.144  -1.747  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.803  -1.037  -1.798  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.388   0.297  -0.707  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.164  -0.364  -1.848  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.268  -3.383  -1.121  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.297  -2.854   0.316  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.675  -3.665   0.551  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.281  -2.107   1.451  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.073   0.414   1.625  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.415   0.599  -0.103  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.022  -0.762   1.246  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.254  -0.876  -0.507  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.221   1.620   1.232  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.226   2.662  -0.485  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.075   1.208  -1.471  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.814   2.442  -1.519  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.135   0.879   1.475  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.933   3.127   1.347  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.442   3.253  -0.337  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.813   3.441  -0.731  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.249   2.593   0.770  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.592   1.600  -2.018  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.851  -0.369  -1.389  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.890   1.143  -2.695  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.015   2.445  -1.439  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.295   1.125  -1.830  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.705  -0.352  -0.904  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.014  -1.747  -0.021  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.700   1.061   1.006  1.00  0.00           H  
HETATM   57  H29 UNL     1      -8.164   0.078   2.147  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.711  -0.341   3.170  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.871   0.997   2.367  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.465  -0.928   2.681  1.00  0.00           H  
HETATM   61  H33 UNL     1      -4.599  -2.015   1.850  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.011  -2.029  -1.175  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.151  -2.688   0.004  1.00  0.00           H  
HETATM   64  H36 UNL     1      -2.450  -2.625   0.479  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.734   1.105   1.156  1.00  0.00           H  
HETATM   66  H38 UNL     1      -1.531  -1.293   1.718  1.00  0.00           H  
HETATM   67  H39 UNL     1      -0.823   0.289   2.068  1.00  0.00           H  
HETATM   68  H40 UNL     1       0.709  -1.196   0.855  1.00  0.00           H  
HETATM   69  H41 UNL     1      -0.504  -1.526  -0.392  1.00  0.00           H  
HETATM   70  H42 UNL     1       1.958   0.293  -2.124  1.00  0.00           H  
HETATM   71  H43 UNL     1       1.221  -1.250  -1.685  1.00  0.00           H  
HETATM   72  H44 UNL     1       0.310  -0.080  -2.611  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   24   50
CONECT   14   15   51   52
CONECT   15   16   16   53
CONECT   16   17   22
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
END

HMDB0302890
     RDKit          3D
delta-24-Cholesterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    6.9990   -0.6449   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -1.6382   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -2.9513   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -1.3845    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.0634    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -0.2352    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.1490    0.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4718    1.9159   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    1.1952    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    2.6287    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.5609   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.3167   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.6064   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    1.3486   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    0.7851   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.1211   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984   -0.6269   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4395   -0.0172    1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5890   -0.6249    1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028   -0.0187    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -0.9848    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.7312    0.5127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2125   -2.0652   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    0.2296    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.3512    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -0.7535    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.4377   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0440   -0.1442   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -1.0366   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.2969   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642   -0.3641   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -3.3830   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   -2.8535    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -3.6651    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -2.1067    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.4141    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.5993   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.7621    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -0.8762   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.6202    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.6616   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.2075   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.4421   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.8786    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    3.1272    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    3.2532   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    3.4407   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    2.5929    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.5998   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -0.3687   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.1432   -2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.4450   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    1.1247   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045   -0.3521   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144   -1.7472   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999    1.0613    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1645    0.0776    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.3406    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    0.9970    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.9283    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -2.0153    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -2.0287   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -2.6883    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.6253    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    1.1048    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -1.2932    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.2893    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.1959    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.5263   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    0.2929   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.2499   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -0.0802   -2.6107 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  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  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 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  0
 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
Δ-24-cholesterol	Generator

Chemical Formula

C₂₇H₄₄O

Average Molecular Weight

384.6377

Monoisotopic Molecular Weight

384.33921603

IUPAC Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1

InChI Key

AVSXSVCZWQODGV-DXMGKPOZSA-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
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

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	6.62	ALOGPS
logP	6.71	ChemAxon
logS	-6.5	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	121.47 m³·mol⁻¹	ChemAxon
Polarizability	49.24 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]+	204.142	32859911
AllCCS	[M+H-H2O]+	201.893	32859911
AllCCS	[M+Na]+	206.807	32859911
AllCCS	[M+NH4]+	206.214	32859911
AllCCS	[M-H]-	204.691	32859911
AllCCS	[M+Na-2H]-	206.25	32859911
AllCCS	[M+HCOO]-	208.124	32859911
DeepCCS	[M-2H]-	230.225	30932474
DeepCCS	[M+Na]+	206.288	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 - delta-24-Cholesterol 10V, Positive-QTOF	splash10-014r-0019000000-9cec9aa1e8ad662bef64	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Positive-QTOF	splash10-014i-2149000000-6218d03e9c19a9f2887f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Positive-QTOF	splash10-02ta-4259000000-713a8956eb12b8b2003d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 10V, Negative-QTOF	splash10-001i-0009000000-387b878bf983d0b8ac76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Negative-QTOF	splash10-001i-0009000000-2d0cbb4e60d96f291bce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Negative-QTOF	splash10-0gb9-1019000000-37313ec6fa045ceba894	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 10V, Positive-QTOF	splash10-000i-0019000000-89e829f2bfed208b8554	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Positive-QTOF	splash10-0pc3-9077000000-cd7a974a7512112fb999	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Positive-QTOF	splash10-0a4i-7910000000-26194b538f980e4e49dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 10V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 20V, Negative-QTOF	splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-24-Cholesterol 40V, Negative-QTOF	splash10-001i-0009000000-7d7956d99ed37a8752db	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

FDB006697

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

58104993

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 delta-24-Cholesterol (HMDB0302890)

MOL for HMDB0302890 (delta-24-Cholesterol)

3D MOL for HMDB0302890 (delta-24-Cholesterol)

3D SDF for HMDB0302890 (delta-24-Cholesterol)

3D-SDF for HMDB0302890 (delta-24-Cholesterol)

PDB for HMDB0302890 (delta-24-Cholesterol)

3D PDB for HMDB0302890 (delta-24-Cholesterol)

SMILES for HMDB0302890 (delta-24-Cholesterol)

INCHI for HMDB0302890 (delta-24-Cholesterol)

Structure for HMDB0302890 (delta-24-Cholesterol)

3D Structure for HMDB0302890 (delta-24-Cholesterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra