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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:39:57 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062613

Secondary Accession Numbers

HMDB62613

Metabolite Identification

Common Name

(25R)-3beta-hydroxycholest-5-en-7-one-26-oate

Description

(25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652305171801502D          

 31 34  0  0  0  0            999 V2000
    7.6879   -1.8186    0.0000 C   0  0  0  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  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  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  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4023   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 24 12  1  0  0  0  0
 22 16  1  0  0  0  0
 31 29  1  0  0  0  0
M  END

HMDB0062613
     RDKit          3D
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate
 73 76  0  0  0  0  0  0  0  0999 V2000
   -3.1371   -2.4517    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -1.6788    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -0.2285    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    0.5575    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.9882    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.4251    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    3.9669    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    1.8308   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.4173   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.2995   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.2851   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    0.7698   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.3364   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.3651   -3.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -0.1408   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.7313   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1965   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -2.5980   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -3.3981   -0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -3.2224   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -2.4676    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.9383    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.4617    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.3756   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.0221    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.4250    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.9758   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    3.4277   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -2.3477    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669   -2.7816    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242   -2.5134   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -3.5176    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -2.4592    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -1.9996    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -1.7326    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221    0.2253    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.2050    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.0039    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.5643    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.4336    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    2.4509    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    2.2344   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    4.4392    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    4.2897    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    4.2230   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.3998   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.2977   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.3658   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    0.5906   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.7305   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    2.0371   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.6025   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.0018   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -0.5053    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -1.1767   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -2.7047    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463   -2.8363   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -3.4313   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -4.2247    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -2.7424    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -2.7800   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -1.1073    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    0.6133    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.6234    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.2046   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -0.0431    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.7101    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    1.5088    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
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 13 15  1  0
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 18 20  1  0
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 22 23  1  0
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  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
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  2 35  1  0
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  3 37  1  0
  4 38  1  0
  4 39  1  0
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  5 41  1  0
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 28 70  1  0
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 28 72  1  0
 31 73  1  0
M  END


  Mrv1652305171801502D          

 31 34  0  0  0  0            999 V2000
    7.6879   -1.8186    0.0000 C   0  0  0  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  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  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  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
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 22 16  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062613

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/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/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)

> <INCHI_KEY>
QOEPZHFZXUROGV-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.18852300670076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.485109050666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.388330106635856

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8289210103239

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680986292558974

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
122.95179999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062613
     RDKit          3D
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate
 73 76  0  0  0  0  0  0  0  0999 V2000
   -3.1371   -2.4517    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -1.6788    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -0.2285    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    0.5575    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.9882    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.4251    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    3.9669    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    1.8308   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.4173   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.2995   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.2851   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    0.7698   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.3364   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.3651   -3.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -0.1408   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.7313   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1965   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -2.5980   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -3.3981   -0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -3.2224   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -2.4676    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.9383    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.4617    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.3756   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.0221    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.4250    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.9758   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    3.4277   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -2.3477    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669   -2.7816    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242   -2.5134   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -3.5176    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -2.4592    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -1.9996    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -1.7326    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221    0.2253    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.2050    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.0039    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.5643    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.4336    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    2.4509    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    2.2344   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    4.4392    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    4.2897    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    4.2230   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.3998   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.2977   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.3658   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    0.5906   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.7305   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    2.0371   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.6025   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.0018   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -0.5053    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -1.1767   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -2.7047    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463   -2.8363   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -3.4313   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -4.2247    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -2.7424    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -2.7800   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -1.1073    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    0.6133    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.6234    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.2046   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -0.0431    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.7101    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    1.5088    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    2.0676    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    3.3980   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.9369    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    3.9849   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -1.7596   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  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
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.184  -6.972   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
CONECT    1    2    3   29                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   16                                             
CONECT   23   22                                                            
CONECT   24   22   25   12                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28    8   11                                             
CONECT   28   27                                                            
CONECT   29    1   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0062613
HETATM    1  C1  UNL     1      -3.137  -2.452   1.316  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.395  -1.679   1.543  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.320  -0.228   1.114  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.275   0.558   1.825  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.146   1.988   1.454  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.774   2.425   0.111  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.753   3.967   0.018  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.723   1.831  -0.692  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.857   0.417  -1.097  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.648   0.300  -2.062  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.340   1.285  -1.556  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.671   0.770  -1.165  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.475   0.336  -2.337  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.071   0.365  -3.520  1.00  0.00           O  
HETATM   15  C14 UNL     1       3.812  -0.141  -2.017  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.021  -0.731  -0.867  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.406  -1.197  -0.594  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.321  -2.598  -0.068  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.243  -3.398  -0.784  1.00  0.00           O  
HETATM   20  C18 UNL     1       3.964  -3.222  -0.309  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.847  -2.468   0.308  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.955  -0.938   0.121  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.450  -0.462   1.496  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.629  -0.376  -0.217  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.766   0.022   0.935  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.241   1.425   0.904  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.286   1.976  -0.326  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.116   3.428  -0.467  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.471  -2.348   0.772  1.00  0.00           C  
HETATM   30  O3  UNL     1      -6.467  -2.782   1.393  1.00  0.00           O  
HETATM   31  O4  UNL     1      -5.424  -2.513  -0.598  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.251  -3.518   1.641  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.818  -2.459   0.250  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.312  -2.000   1.895  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.638  -1.733   2.632  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.322   0.225   1.435  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.336  -0.205   0.036  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.314   0.004   1.810  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.566   0.564   2.937  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.196   2.434   1.685  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.522   2.451   2.276  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.737   2.234  -0.510  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.049   4.439   0.675  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.772   4.290   0.403  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.769   4.223  -1.034  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.761   2.400  -1.698  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.804   0.298  -1.699  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.854  -0.366  -0.374  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.062   0.591  -3.058  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.311  -0.731  -2.164  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.514   2.037  -2.382  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.211   1.603  -0.660  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.637  -0.002  -2.750  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.971  -0.505   0.066  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.012  -1.177  -1.550  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.624  -2.705   0.994  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.046  -2.836  -1.024  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.838  -3.431  -1.396  1.00  0.00           H  
HETATM   59  H28 UNL     1       3.998  -4.225   0.184  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.686  -2.742   1.361  1.00  0.00           H  
HETATM   61  H30 UNL     1       1.901  -2.780  -0.222  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.049  -1.107   2.301  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.278   0.613   1.632  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.547  -0.623   1.506  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.062  -1.205  -0.743  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.367  -0.043   1.894  1.00  0.00           H  
HETATM   67  H36 UNL     1      -0.063  -0.710   1.145  1.00  0.00           H  
HETATM   68  H37 UNL     1      -0.424   1.509   1.795  1.00  0.00           H  
HETATM   69  H38 UNL     1       1.127   2.068   1.221  1.00  0.00           H  
HETATM   70  H39 UNL     1       1.185   3.398  -0.863  1.00  0.00           H  
HETATM   71  H40 UNL     1       0.238   3.937   0.512  1.00  0.00           H  
HETATM   72  H41 UNL     1      -0.429   3.985  -1.229  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.632  -1.760  -1.263  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   29   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   27   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   27   51
CONECT   12   13   24   52
CONECT   13   14   14   15
CONECT   15   16   16   53
CONECT   16   17   22
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
CONECT   29   30   30   31
CONECT   31   73
END

HMDB0062613
     RDKit          3D
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate
 73 76  0  0  0  0  0  0  0  0999 V2000
   -3.1371   -2.4517    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -1.6788    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -0.2285    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    0.5575    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.9882    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.4251    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    3.9669    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    1.8308   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    0.4173   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.2995   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    1.2851   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    0.7698   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.3364   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.3651   -3.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -0.1408   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.7313   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1965   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -2.5980   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -3.3981   -0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -3.2224   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -2.4676    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.9383    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.4617    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.3756   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.0221    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.4250    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.9758   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    3.4277   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -2.3477    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669   -2.7816    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242   -2.5134   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -3.5176    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -2.4592    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -1.9996    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -1.7326    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221    0.2253    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.2050    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.0039    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.5643    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.4336    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    2.4509    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    2.2344   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    4.4392    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    4.2897    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    4.2230   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.3998   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.2977   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.3658   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    0.5906   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.7305   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    2.0371   -2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.6025   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.0018   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -0.5053    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -1.1767   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -2.7047    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463   -2.8363   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -3.4313   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -4.2247    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -2.7424    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -2.7800   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -1.1073    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    0.6133    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.6234    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.2046   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -0.0431    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.7101    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    1.5088    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    2.0676    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    3.3980   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.9369    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    3.9849   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -1.7596   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 27  8  1  0
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 24 12  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
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 10 50  1  0
 11 51  1  0
 12 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
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 21 61  1  0
 23 62  1  0
 23 63  1  0
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 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(25R)-3b-Hydroxycholest-5-en-7-one-26-Oate	Generator
(25R)-3b-Hydroxycholest-5-en-7-one-26-Oic acid	Generator
(25R)-3beta-Hydroxycholest-5-en-7-one-26-Oate	Generator
(25R)-3Β-hydroxycholest-5-en-7-one-26-Oate	Generator
(25R)-3Β-hydroxycholest-5-en-7-one-26-Oic acid	Generator
(25R)-3beta-Hydroxycholest-5-en-7-one-26-Oic acid	Generator
(3b,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oate	HMDB
(3b,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oic acid	HMDB
(3beta,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oate	HMDB
(3beta,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oic acid	HMDB
(3Β,25R)-3-hydroxy-7-oxocholest-5-en-26-Oate	HMDB
(3Β,25R)-3-hydroxy-7-oxocholest-5-en-26-Oic acid	HMDB

Chemical Formula

C₂₇H₄₂O₄

Average Molecular Weight

430.629

Monoisotopic Molecular Weight

430.308309832

IUPAC Name

6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid

Traditional Name

6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O

InChI Identifier

InChI=1S/C27H42O4/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/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)

InChI Key

QOEPZHFZXUROGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-oxosteroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	0.003 g/l	ALOGPS
LogP	4.53	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.82	ALOGPS
logP	5.49	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.95 m³·mol⁻¹	ChemAxon
Polarizability	51.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M-2H]-	236.946	30932474
DeepCCS	[M+Na]+	212.174	30932474
AllCCS	[M+H]+	209.5	32859911
AllCCS	[M+H-H2O]+	207.5	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	209.2	32859911
AllCCS	[M+HCOO]-	211.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate	CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O	4323.1	Standard polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate	CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O	3202.7	Standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate	CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O	3710.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C	3748.9	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TMS,isomer #2	CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(=O)O	3802.4	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TMS,isomer #3	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O	3774.2	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TMS,isomer #1	CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C	3733.4	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TMS,isomer #2	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C	3711.5	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TMS,isomer #3	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O	3782.3	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TMS,isomer #1	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C	3703.0	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TMS,isomer #1	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C	3626.0	Standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TMS,isomer #1	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C	3839.9	Standard polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	3986.7	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TBDMS,isomer #2	CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(=O)O	4022.7	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,1TBDMS,isomer #3	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O	4001.5	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3C(=O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4161.1	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TBDMS,isomer #2	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C	4171.3	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,2TBDMS,isomer #3	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O	4212.7	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C	4377.8	Semi standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C	4328.2	Standard non polar	33892256
(25R)-3beta-hydroxycholest-5-en-7-one-26-oate,3TBDMS,isomer #1	CC(CCCC(C)C1CCC2C3=C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(=O)O[Si](C)(C)C(C)(C)C	4060.0	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-hydroxycholest-5-en-7-one-26-oate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 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-hydroxycholest-5-en-7-one-26-oate 10V, Positive-QTOF	splash10-03e9-0005900000-2eb8627be8f2862891d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 20V, Positive-QTOF	splash10-029j-1009300000-fd9ccb11fc131f2eaff9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 40V, Positive-QTOF	splash10-014i-4119000000-6377d2880a0a8cf2c354	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 10V, Negative-QTOF	splash10-004i-0001900000-ad4ad49ae3c3a393e0e8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 20V, Negative-QTOF	splash10-02dr-0007900000-cc556bccd46a4d1c365b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 40V, Negative-QTOF	splash10-0avi-7009200000-37d231200a1985f28300	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 10V, Positive-QTOF	splash10-001i-0018900000-ee700df9d6047e578cf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 20V, Positive-QTOF	splash10-000i-5098100000-d46d0f1d50f0bfc2bb8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 40V, Positive-QTOF	splash10-000j-4491000000-f3eb68279b0d30719232	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 10V, Negative-QTOF	splash10-004i-0000900000-807140bd86d01a5141e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 20V, Negative-QTOF	splash10-002r-0009400000-9979b447030888468b27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (25R)-3beta-hydroxycholest-5-en-7-one-26-oate 40V, Negative-QTOF	splash10-0173-1009200000-2672e48b73e9c78b9d42	2021-09-22	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

76468054

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (25R)-3beta-hydroxycholest-5-en-7-one-26-oate (HMDB0062613)

MOL for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D MOL for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D SDF for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D-SDF for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

PDB for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D PDB for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

SMILES for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

INCHI for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

Structure for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D Structure for HMDB0062613 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra