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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:49:55 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062712

Secondary Accession Numbers

HMDB62712

Metabolite Identification

Common Name

3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid

Description

3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic acid, also known as 3α,7β-dihydroxy-5β-cholest-24-en-26-Oate, 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. 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

  Mrv1652303231706492D          

 40 43  0  0  1  0            999 V2000
    3.4946   -5.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458   -0.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4852   -2.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  8  5  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
  2 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END

HMDB0062712
     RDKit          3D
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid
 75 78  0  0  0  0  0  0  0  0999 V2000
    5.9006    2.0587   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    0.9062   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8777   -0.4619   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -1.2943    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -1.6497    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4434   -2.5090    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.5470   -0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0830    0.1771   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.2264   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.2870   -0.8340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186    0.0843   -0.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3030    0.7262   -2.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4832   -0.2535   -3.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.1218   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3813   -0.8911   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -2.1742   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.1513    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    0.2129    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702    2.4452    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    2.1916   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    1.9615    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    3.0123   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.1684   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.9772   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.5354   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.8380    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -2.2457    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -2.3245   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -2.7184    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -3.4572    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.9827    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    0.2354    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    1.2614   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.3253   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.1721   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.5827   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    1.1929   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.0065   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.5577   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.1625   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0979   -1.0236   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9570    2.1511    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    2.7148    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    1.7715    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.4504    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -1.2197    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -1.6356    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -1.9814    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27  8  1  0
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 24 12  1  0
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 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
M  END

  Mrv1652303231706492D          

 40 43  0  0  1  0            999 V2000
    3.4946   -5.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  8  5  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
  2 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062712

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18+,19-,20-,21+,22+,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
VEEPNZJORQZZNC-FLTYDXKWSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.98408086740194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-6-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.995816832666668

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.911884694294072

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356616332867675

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
123.92619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062712
     RDKit          3D
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid
 75 78  0  0  0  0  0  0  0  0999 V2000
    5.9006    2.0587   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    0.9062   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.3044   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.4619   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -1.2943    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -1.6497    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4434   -2.5090    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.5470   -0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0830    0.1771   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.2264   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.2870   -0.8340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186    0.0843   -0.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3030    0.7262   -2.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4832   -0.2535   -3.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.1218   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    0.0651   -0.7128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7357    0.0301   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    0.9435    0.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2740    1.8260   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987    1.7742    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    1.0110    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.1224    0.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5789   -1.2946    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.6138    0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2005    0.4015    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.7282    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -0.8911   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -2.1742   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.1513    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    0.2129    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702    2.4452    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    2.1916   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    1.9615    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    3.0123   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.1684   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.9772   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.5354   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.8380    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -2.2457    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -2.3245   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -2.7184    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -3.4572    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.9827    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    0.2354    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    1.2614   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.3253   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.1721   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.5827   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    1.1929   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.0065   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.5577   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.1625   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    1.0912   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    2.1123   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.9187   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   -1.0236   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    0.2913   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    0.3508    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0735    1.2783   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    2.1511    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    2.7148    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    1.7715    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.4504    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -1.2197    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -1.6356    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -1.9814    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    1.7281    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.3338    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.2381    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.6771    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.5479    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -2.9238   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -2.6638   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.0654   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592    2.7375    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
  2 29  1  0
 29 30  2  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 12 50  1  1
 13 51  1  6
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  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       6.523 -10.142   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       3.837  -7.079   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      10.352  -0.081   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      15.839  -4.519   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.158 -12.785   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.688 -13.790   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   34                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   34                                             
CONECT   13   12                                                            
CONECT   14   12   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   14   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    8   12   35                                             
CONECT   35   34                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0062712
HETATM    1  C1  UNL     1       5.901   2.059  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.832   0.906  -0.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.358  -0.304  -0.344  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.878  -0.462  -0.715  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.202  -1.294   0.304  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.772  -1.650   0.176  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.443  -2.509   1.392  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.846  -0.547  -0.038  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.083   0.177  -1.328  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.680   0.226  -2.017  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.167   0.287  -0.834  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.619   0.084  -0.950  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.303   0.726  -2.104  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.483  -0.253  -3.103  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.721   1.122  -1.673  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.255   0.065  -0.713  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.736   0.030  -0.642  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.369   0.943   0.338  1.00  0.00           C  
HETATM   19  O2  UNL     1      -7.274   1.826  -0.284  1.00  0.00           O  
HETATM   20  C18 UNL     1      -5.399   1.774   1.117  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.222   1.011   1.624  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.565   0.122   0.629  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.579  -1.295   1.190  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.169   0.614   0.388  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.201   0.401   1.476  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.248  -0.728   1.348  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.381  -0.891  -0.010  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.031  -2.174  -0.675  1.00  0.00           C  
HETATM   29  C27 UNL     1       8.225   1.151   0.220  1.00  0.00           C  
HETATM   30  O3  UNL     1       9.048   0.213   0.347  1.00  0.00           O  
HETATM   31  O4  UNL     1       8.670   2.445   0.428  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.521   2.192  -1.296  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.107   1.962   0.497  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.436   3.012  -0.010  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.998  -1.168  -0.256  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.928  -0.977  -1.693  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.447   0.535  -0.798  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.423  -0.838   1.329  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.850  -2.246   0.376  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.728  -2.325  -0.754  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.397  -2.718   1.541  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.010  -3.457   1.264  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.820  -1.983   2.299  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.966   0.235   0.811  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.343   1.261  -1.141  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.708  -0.325  -2.058  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.652   1.172  -2.597  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.567  -0.583  -2.725  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.109   1.193  -0.240  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.914  -1.007  -0.933  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.776   1.558  -2.569  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.479  -1.163  -2.683  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.389   1.091  -2.566  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.647   2.112  -1.227  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.936  -0.919  -1.173  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.098  -1.024  -0.481  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.125   0.291  -1.667  1.00  0.00           H  
HETATM   58  H27 UNL     1      -7.010   0.351   1.055  1.00  0.00           H  
HETATM   59  H28 UNL     1      -8.074   1.278  -0.542  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.957   2.151   2.025  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.119   2.715   0.570  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.499   1.771   2.044  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.569   0.450   2.541  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.315  -1.220   2.250  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.640  -1.636   1.126  1.00  0.00           H  
HETATM   66  H35 UNL     1      -2.965  -1.981   0.609  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.257   1.728   0.215  1.00  0.00           H  
HETATM   68  H37 UNL     1      -0.598   1.334   1.690  1.00  0.00           H  
HETATM   69  H38 UNL     1      -1.777   0.238   2.430  1.00  0.00           H  
HETATM   70  H39 UNL     1      -0.755  -1.677   1.618  1.00  0.00           H  
HETATM   71  H40 UNL     1       0.571  -0.548   2.104  1.00  0.00           H  
HETATM   72  H41 UNL     1       0.833  -2.924  -0.762  1.00  0.00           H  
HETATM   73  H42 UNL     1      -0.751  -2.664  -0.018  1.00  0.00           H  
HETATM   74  H43 UNL     1      -0.364  -2.065  -1.713  1.00  0.00           H  
HETATM   75  H44 UNL     1       9.559   2.738   0.037  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   29
CONECT    3    4   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7    8   40
CONECT    7   41   42   43
CONECT    8    9   27   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   27   49
CONECT   12   13   24   50
CONECT   13   14   15   51
CONECT   14   52
CONECT   15   16   53   54
CONECT   16   17   22   55
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24
CONECT   23   64   65   66
CONECT   24   25   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   72   73   74
CONECT   29   30   30   31
CONECT   31   75
END

HMDB0062712
     RDKit          3D
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid
 75 78  0  0  0  0  0  0  0  0999 V2000
    5.9006    2.0587   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    0.9062   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.3044   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -0.4619   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -1.2943    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -1.6497    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4434   -2.5090    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.5470   -0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0830    0.1771   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.2264   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.2870   -0.8340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186    0.0843   -0.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3030    0.7262   -2.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4832   -0.2535   -3.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.1218   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    0.0651   -0.7128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7357    0.0301   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    0.9435    0.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2740    1.8260   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987    1.7742    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    1.0110    1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.1224    0.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5789   -1.2946    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.6138    0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2005    0.4015    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.7282    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -0.8911   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -2.1742   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.1513    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477    0.2129    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6702    2.4452    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    2.1916   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    1.9615    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    3.0123   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.1684   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -0.9772   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.5354   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -0.8380    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -2.2457    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -2.3245   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -2.7184    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -3.4572    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -1.9827    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    0.2354    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    1.2614   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.3253   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.1721   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.5827   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    1.1929   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.0065   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.5577   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.1625   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    1.0912   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    2.1123   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.9187   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   -1.0236   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    0.2913   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    0.3508    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0735    1.2783   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    2.1511    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    2.7148    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994    1.7715    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.4504    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -1.2197    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -1.6356    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -1.9814    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    1.7281    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.3338    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.2381    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.6771    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.5479    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -2.9238   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -2.6638   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.0654   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5592    2.7375    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
  2 29  1  0
 29 30  2  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 12 50  1  1
 13 51  1  6
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  1
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a,7b-Dihydroxy-5b-cholest-24-en-26-Oate	Generator
3a,7b-Dihydroxy-5b-cholest-24-en-26-Oic acid	Generator
3alpha,7beta-Dihydroxy-5beta-cholest-24-en-26-Oate	Generator
3Α,7β-dihydroxy-5β-cholest-24-en-26-Oate	Generator
3Α,7β-dihydroxy-5β-cholest-24-en-26-Oic acid	Generator

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.645

Monoisotopic Molecular Weight

432.323959897

IUPAC Name

(2E,6R)-6-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,6R)-6-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18+,19-,20-,21+,22+,23+,24+,26+,27-/m1/s1

InChI Key

VEEPNZJORQZZNC-FLTYDXKWSA-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

Dihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3alpha-hydroxy steroid (CHEBI:72727 )
alpha,beta-unsaturated monocarboxylic acid (CHEBI:72727 )
dihydroxy monocarboxylic acid (CHEBI:72727 )
cholestanoid (CHEBI:72727 )
7beta-hydroxy steroid (CHEBI:72727 )
bile acid (CHEBI:72727 )
C27 bile acids, alcohols, and derivatives (LMST04030142 )

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31643938)
Bile (PMID: 31643938)

Excreta

Biofluid or Excreta

Feces (PMID: 31643938)
Urine (PMID: 1112456)

Organ

Source

Exogenous

Exogenous (HMDB: HMDB0062712)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

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	0.0049 g/l	ALOGPS
LogP	4.06	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.06	ALOGPS
logP	5	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.91	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.93 m³·mol⁻¹	ChemAxon
Polarizability	51.98 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	224.785	30932474
DeepCCS	[M+Na]+	198.616	30932474
AllCCS	[M+H]+	210.7	32859911
AllCCS	[M+H-H2O]+	208.8	32859911
AllCCS	[M+NH4]+	212.4	32859911
AllCCS	[M+Na]+	212.8	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	209.3	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid	[H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C(\C)C(O)=O	3806.5	Standard polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid	[H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C(\C)C(O)=O	3487.8	Standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid	[H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C(\C)C(O)=O	3700.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,1TMS,isomer #1	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	3647.7	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,1TMS,isomer #2	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	3691.5	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,1TMS,isomer #3	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C	3575.0	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,2TMS,isomer #1	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	3601.9	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,2TMS,isomer #2	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C	3494.1	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,2TMS,isomer #3	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C	3574.1	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,3TMS,isomer #1	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C	3462.2	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,1TBDMS,isomer #1	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	3861.5	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,1TBDMS,isomer #2	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	3905.6	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,1TBDMS,isomer #3	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C(C)(C)C	3824.5	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,2TBDMS,isomer #1	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O	4032.6	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,2TBDMS,isomer #2	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C(C)(C)C	3940.2	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,2TBDMS,isomer #3	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C(C)(C)C	4042.0	Semi standard non polar	33892256
3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid,3TBDMS,isomer #1	C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O[Si](C)(C)C(C)(C)C	4156.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0309-0457900000-cc73a19e64fa31f1b53f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1111159000-b56205aadf279e5de933	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 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 - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 10V, Positive-QTOF	splash10-014j-0008900000-c64db94c020dd767351e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 20V, Positive-QTOF	splash10-014j-0009200000-03ca8a7bbe897370311b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 40V, Positive-QTOF	splash10-014i-1119000000-15f504ca571fc8f83326	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 10V, Negative-QTOF	splash10-001i-0001900000-11d955c76d3b48e69882	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 20V, Negative-QTOF	splash10-02ar-0008900000-0109e749ef620e9114c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 40V, Negative-QTOF	splash10-06du-3009100000-f85c9c4277326bb49849	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 10V, Positive-QTOF	splash10-0159-1129800000-52cb06682672f538115f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 20V, Positive-QTOF	splash10-0159-4039200000-23e99df4b15efe4032a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 40V, Positive-QTOF	splash10-052k-9470000000-1859bd72237a7e21c451	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 10V, Negative-QTOF	splash10-001i-0002900000-316cf465d47e77e58ff3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 20V, Negative-QTOF	splash10-0a4i-0009300000-f0d27ce78b418e64079b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid 40V, Negative-QTOF	splash10-00wi-2009400000-dcde256274e23d422dde	2021-09-24	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

Not Available

PDB ID

Not Available

ChEBI ID

72727

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid (HMDB0062712)

MOL for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

3D MOL for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

3D SDF for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

3D-SDF for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

PDB for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

3D PDB for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

SMILES for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

INCHI for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

Structure for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

3D Structure for HMDB0062712 (3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra