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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:57:21 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062736

Secondary Accession Numbers

HMDB62736

Metabolite Identification

Common Name

(25R)-3beta,4beta-dihydroxycholest-5-en-26-al

Description

(25R)-3beta,4beta-dihydroxycholest-5-en-26-al belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups (25R)-3beta,4beta-dihydroxycholest-5-en-26-al is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303231706572D          

 38 41  0  0  1  0            999 V2000
    6.9734   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8074   -2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5549   -1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
 10  7  1  1  0  0  0
 10 11  1  6  0  0  0
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 12 13  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

HMDB0062736
     RDKit          3D
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.3852   -0.3436   -2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303231706572D          

 38 41  0  0  1  0            999 V2000
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
 10  7  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062736

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,16-22,24-25,29-30H,5-8,10-15H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
MHAIQEGJDLCDNU-KUYJPBLDSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.53091484576147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(1S,2R,5S,6R,10S,11S,14R,15R)-5,6-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanal

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.971002048333334

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.091267766558921

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.500167503882707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1747438366026017

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.58989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(1S,2R,5S,6R,10S,11S,14R,15R)-5,6-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062736
     RDKit          3D
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.3852   -0.3436   -2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -0.3847   -1.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0507   -1.6377   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -1.6939    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.8430   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.0075   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -0.1037    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.2439    1.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1132    1.5249    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.0492    0.5187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8281   -1.5267    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -1.9751    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -0.8630    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7641   -0.8277    0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3589   -2.1108   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.9421   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -0.7870   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511   -0.7967   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5275   -1.6280    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025    0.5404   -0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1288    0.7895    0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    1.6863   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    1.5619   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.5148   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1754    0.9539    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    0.3172   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5581    1.5996   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.4815   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.3281    0.8078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0634    0.6255    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038   -1.3104   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.4916   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -0.2206   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -0.4726   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259   -2.4758   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.7476   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578    0.8528   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    2.0133    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.0771   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -0.2476    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.0168    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.5369    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    2.4255    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    1.5532    3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    1.6739    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.4345   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.7423   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -2.0989    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -1.9112    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.9825    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.8579   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.8630    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -2.9341    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.4500   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -2.8726   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -1.1992   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264   -1.7419    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789    0.4664   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0844    1.7687    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    1.8979   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.6275   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.2129   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    2.5182   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    1.9162    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    0.1568    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.1498    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.0131   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    2.2041    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    2.2069   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    2.4166    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.3540   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    1.6545    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    0.7105    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.1302    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  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
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  6
 14 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  6
 19 57  1  0
 20 58  1  6
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  6
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      13.017  -2.625   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      10.350  -2.625   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       8.974  -5.003   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.769  -3.218   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       4.215  -5.827   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.305  -4.867   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -1.811  -4.546   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -1.732  -0.473   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       2.232  -4.042   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   37                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12   35                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   35                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   31                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   20   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   16   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   10   14   36                                             
CONECT   36   35                                                            
CONECT   37    2   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0062736
HETATM    1  C1  UNL     1       7.385  -0.344  -2.436  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.980  -0.385  -1.758  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.051  -1.638  -0.934  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.785  -1.694   0.027  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.880   0.843  -0.925  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.585   1.007  -0.242  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.247  -0.104   0.711  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.906   0.244   1.406  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.113   1.525   2.089  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.822  -0.049   0.519  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.828  -1.527   0.206  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.482  -1.975   0.758  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.322  -0.863   0.238  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.764  -0.828   0.527  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.359  -2.111  -0.080  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.775  -1.942  -0.435  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.420  -0.787  -0.440  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.851  -0.797  -0.825  1.00  0.00           C  
HETATM   19  O2  UNL     1      -6.528  -1.628   0.072  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.502   0.540  -0.792  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.129   0.789   0.448  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.684   1.686  -1.272  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.212   1.562  -1.122  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.785   0.515  -0.083  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.175   0.954   1.297  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.307   0.317  -0.275  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.558   1.600  -0.121  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.083   1.481  -0.036  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.425   0.328   0.808  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.063   0.625   2.204  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.504  -1.310  -2.941  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.382   0.492  -3.147  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.113  -0.221  -1.609  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.265  -0.473  -2.581  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.426  -2.476  -1.231  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.048   1.748  -1.577  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.758   0.853  -0.220  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.487   2.013   0.248  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.806   1.077  -1.069  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.990  -0.248   1.492  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.124  -1.017   0.120  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.904  -0.537   2.257  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.794   2.426   1.521  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.699   1.553   3.143  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.202   1.674   2.264  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.038   0.435  -0.493  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.792  -1.742  -0.893  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.640  -2.099   0.702  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.556  -1.911   1.860  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.201  -2.983   0.402  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.210  -0.858  -0.888  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.076  -0.863   1.567  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.293  -2.934   0.686  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.731  -2.450  -0.924  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.303  -2.873  -0.710  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.902  -1.199  -1.857  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.026  -1.742   0.922  1.00  0.00           H  
HETATM   58  H28 UNL     1      -7.379   0.466  -1.508  1.00  0.00           H  
HETATM   59  H29 UNL     1      -7.084   1.769   0.594  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.874   1.898  -2.368  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.001   2.627  -0.732  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.737   1.213  -2.080  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.759   2.518  -0.782  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.750   1.916   1.213  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.802   0.157   1.760  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.356   1.150   1.986  1.00  0.00           H  
HETATM   67  H37 UNL     1      -2.190   0.013  -1.359  1.00  0.00           H  
HETATM   68  H38 UNL     1      -2.014   2.204   0.693  1.00  0.00           H  
HETATM   69  H39 UNL     1      -1.771   2.207  -1.054  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.326   2.417   0.415  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.362   1.354  -1.050  1.00  0.00           H  
HETATM   72  H42 UNL     1       0.414   1.655   2.467  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.041   0.711   2.280  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.370  -0.130   2.948  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    5   34
CONECT    3    4    4   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   10   42
CONECT    9   43   44   45
CONECT   10   11   29   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   29   51
CONECT   14   15   26   52
CONECT   15   16   53   54
CONECT   16   17   17   55
CONECT   17   18   24
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   22   58
CONECT   21   59
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   26
CONECT   25   64   65   66
CONECT   26   27   67
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30
CONECT   30   72   73   74
END

HMDB0062736
     RDKit          3D
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.3852   -0.3436   -2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -0.3847   -1.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0507   -1.6377   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -1.6939    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    0.8430   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.0075   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -0.1037    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.2439    1.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1132    1.5249    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.0492    0.5187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8281   -1.5267    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -1.9751    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -0.8630    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7641   -0.8277    0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3589   -2.1108   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.9421   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -0.7870   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511   -0.7967   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5275   -1.6280    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025    0.5404   -0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1288    0.7895    0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    1.6863   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    1.5619   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.5148   -0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1754    0.9539    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    0.3172   -0.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5581    1.5996   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.4815   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.3281    0.8078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0634    0.6255    2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038   -1.3104   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.4916   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -0.2206   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -0.4726   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259   -2.4758   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.7476   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578    0.8528   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    2.0133    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.0771   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -0.2476    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -1.0168    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.5369    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    2.4255    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    1.5532    3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    1.6739    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.4345   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.7423   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399   -2.0989    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -1.9112    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.9825    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.8579   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.8630    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -2.9341    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.4500   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -2.8726   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -1.1992   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0264   -1.7419    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789    0.4664   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0844    1.7687    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    1.8979   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.6275   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.2129   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    2.5182   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    1.9162    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020    0.1568    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.1498    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    0.0131   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    2.2041    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    2.2069   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    2.4166    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.3540   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    1.6545    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    0.7105    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.1302    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  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
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  6
 14 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  6
 19 57  1  0
 20 58  1  6
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  6
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(25R)-3b,4b-Dihydroxycholest-5-en-26-al	Generator
(25R)-3Β,4β-dihydroxycholest-5-en-26-al	Generator

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.646

Monoisotopic Molecular Weight

416.329045277

IUPAC Name

(2R,6R)-6-[(1S,2R,5S,6R,10S,11S,14R,15R)-5,6-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanal

Traditional Name

(2R,6R)-6-[(1S,2R,5S,6R,10S,11S,14R,15R)-5,6-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanal

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C=O

InChI Identifier

InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,16-22,24-25,29-30H,5-8,10-15H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1

InChI Key

MHAIQEGJDLCDNU-KUYJPBLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

27-oxosteroid
26-oxosteroid
Dihydroxy bile acid, alcohol, or derivatives
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
Hydroxysteroid
4-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
1,2-diol
Secondary alcohol
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:86115 )
3beta-sterol (CHEBI:86115 )
4-hydroxy steroid (CHEBI:86115 )
26-oxo steroid (CHEBI:86115 )
oxysterol (CHEBI:86115 )

Ontology

Not Available

Not Available

Not Available

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	0.0016 g/l	ALOGPS
LogP	5.35	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.35	ALOGPS
logP	4.97	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.59 m³·mol⁻¹	ChemAxon
Polarizability	51.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.462	31661259
DarkChem	[M-H]-	200.878	31661259
DeepCCS	[M-2H]-	230.322	30932474
DeepCCS	[M+Na]+	204.34	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.8	32859911
AllCCS	[M+NH4]+	210.5	32859911
AllCCS	[M+Na]+	211.0	32859911
AllCCS	[M-H]-	204.6	32859911
AllCCS	[M+Na-2H]-	206.5	32859911
AllCCS	[M+HCOO]-	208.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al	[H][C@@](C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C=O	2647.1	Standard polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al	[H][C@@](C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C=O	3497.8	Standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al	[H][C@@](C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4[C@@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C=O	3600.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,1TMS,isomer #1	C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3478.7	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,1TMS,isomer #2	C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3502.6	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,1TMS,isomer #3	CC(=CO[Si](C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3609.5	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,2TMS,isomer #1	C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3415.3	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,2TMS,isomer #2	CC(=CO[Si](C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3520.9	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,2TMS,isomer #3	CC(=CO[Si](C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3562.7	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,3TMS,isomer #1	CC(=CO[Si](C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3485.8	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,3TMS,isomer #1	CC(=CO[Si](C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3487.7	Standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,3TMS,isomer #1	CC(=CO[Si](C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3761.1	Standard polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,1TBDMS,isomer #1	C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3726.4	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,1TBDMS,isomer #2	C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3731.2	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,1TBDMS,isomer #3	CC(=CO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3856.2	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,2TBDMS,isomer #1	C[C@@H](C=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3893.4	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,2TBDMS,isomer #2	CC(=CO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3983.8	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,2TBDMS,isomer #3	CC(=CO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4017.9	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,3TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4128.6	Semi standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,3TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4094.8	Standard non polar	33892256
(25R)-3beta,4beta-dihydroxycholest-5-en-26-al,3TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3991.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0009100000-19dfcb09a6566aa4e13b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1010390000-662e9a8c9c4199decc47	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 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 - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 10V, Positive-QTOF	splash10-014i-1117900000-d58fcd9d6cbb178664d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 20V, Positive-QTOF	splash10-0171-2019100000-a258267704468bf681d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 40V, Positive-QTOF	splash10-0mll-3149100000-18e5b9c8893ab5ac8572	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 10V, Negative-QTOF	splash10-014i-0001900000-31a9440d7676935cf9ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 20V, Negative-QTOF	splash10-014i-0007900000-ad8dac6f6d967400c0ef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 40V, Negative-QTOF	splash10-0a4i-8009000000-5e3f8ccde4054d021f27	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 10V, Negative-QTOF	splash10-014i-0000900000-9abae58f7cb7fcdf4d05	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 20V, Negative-QTOF	splash10-014i-0003900000-c76123f00f36e10209b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 40V, Negative-QTOF	splash10-03di-0000900000-382bbcadd43c6789b832	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 10V, Positive-QTOF	splash10-00l2-1009300000-dc6676386dcffbbf0e0c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 20V, Positive-QTOF	splash10-052s-2029000000-d3daaab2c330072951eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta,4beta-dihydroxycholest-5-en-26-al 40V, Positive-QTOF	splash10-0avi-8930000000-4981da07fbcdfb74f66d	2021-09-25	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

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

91825746

PDB ID

Not Available

ChEBI ID

86115

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 ]
Bodin K, Andersson U, Rystedt E, Ellis E, Norlin M, Pikuleva I, Eggertsen G, Bjorkhem I, Diczfalusy U: Metabolism of 4 beta -hydroxycholesterol in humans. J Biol Chem. 2002 Aug 30;277(35):31534-40. Epub 2002 Jun 20. [PubMed:12077124 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (25R)-3beta,4beta-dihydroxycholest-5-en-26-al (HMDB0062736)

MOL for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

3D MOL for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

3D SDF for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

3D-SDF for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

PDB for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

3D PDB for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

SMILES for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

INCHI for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

Structure for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

3D Structure for HMDB0062736 ((25R)-3beta,4beta-dihydroxycholest-5-en-26-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra