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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-12-15 14:12:02 UTC

Update Date

2022-03-07 02:49:10 UTC

HMDB ID

HMDB0001569

Secondary Accession Numbers

HMDB01569

Metabolite Identification

Common Name

Epi-coprostanol

Description

Epi-coprostanol, also known as epicholestanol or presteron, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, epi-coprostanol is considered to be a sterol lipid molecule. Epi-coprostanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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


  Mrv1652305271900102D          

 33 36  0  0  1  0            999 V2000
   14.5168  -10.4113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5168  -11.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8023   -9.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8023  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879  -10.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878  -11.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9457  -10.4113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9457  -11.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313   -9.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2313  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6602   -9.1738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6602   -9.9988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9457   -8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313   -9.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4448   -8.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9298   -9.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4448  -10.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   -8.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0033   -7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4010   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0141   -8.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7987   -8.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4118   -8.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1965   -8.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2403   -9.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6539  -10.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2136  -10.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2060   -9.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5005   -9.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5144  -12.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170  -11.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9407   -9.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6539   -8.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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  2 30  1  6  0  0  0
  6 31  1  6  0  0  0
  7 32  1  1  0  0  0
 11 33  1  1  0  0  0
M  END

HMDB0001569
     RDKit          3D
Epi-coprostanol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.0446    1.8060    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    0.6296   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628   -0.0243    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -0.3713   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -1.1361   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6069    1.0239    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6377    0.4210   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.0553   -0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4995   -1.3546    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305271900102D          

 33 36  0  0  1  0            999 V2000
   14.5168  -10.4113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5168  -11.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0879  -10.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0001569

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
QYIXCDOBOSTCEI-FBVYSKEZSA-N

> <FORMULA>
C27H48O

> <MOLECULAR_WEIGHT>
388.6694

> <EXACT_MASS>
388.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.1206246018382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.518468512000003

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
119.76649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001569
     RDKit          3D
Epi-coprostanol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.0446    1.8060    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    0.6296   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628   -0.0243    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -0.3713   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -1.1361   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.2776   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -1.1485   -0.6340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7302   -1.9980   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.1794   -0.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9451    0.6418    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    1.0239    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.5485    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505    0.3186    0.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2979    1.4797    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    1.1392    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    1.0698    0.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9832    0.8584    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    0.9844   -0.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0091    2.3512   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    0.3137   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    0.4210   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.0553   -0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4995   -1.3546    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    0.0558   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098   -1.2474   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -1.2896   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.7525   -0.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5134   -1.7225    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    1.8205    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    2.0803   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499    2.7063    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    0.9974   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414   -0.9460    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145   -0.1998    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246    0.6845    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -1.1220   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940    0.1504   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -1.9456   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -1.7194    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.4262   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    0.3364    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -1.7867    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.1181   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -3.0275   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -1.5808   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    0.4596   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    1.5762    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.0974    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.6131    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    2.1298    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.2263   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.5955    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.6762    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    2.3577    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    1.9837    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    0.2316    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    2.0760    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    1.6931    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -0.0691    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581    0.5215   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    2.6218   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    0.8440   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -0.7483   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -0.2026   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    1.5020   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -1.9589   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -1.3866    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.7629    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.8601   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -2.0838   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -1.4322   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.8695   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -2.3954   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.1269    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.2250    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.5646    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  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  1
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 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  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  1
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      27.098 -19.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.098 -20.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.764 -18.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.764 -21.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.431 -19.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.431 -20.974   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.765 -19.434   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.765 -20.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.432 -18.664   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.432 -21.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.099 -17.124   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.099 -18.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.765 -16.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.432 -17.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.564 -16.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.469 -17.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.564 -19.140   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.884 -15.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.739 -14.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.349 -14.666   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.493 -15.697   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.958 -15.221   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.102 -16.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.567 -15.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.782 -17.758   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      31.087 -20.098   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      28.399 -19.968   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      33.985 -17.149   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      27.068 -18.115   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      27.094 -22.474   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      23.178 -21.821   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      29.756 -18.036   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      31.087 -15.635   0.000  0.00  0.00           C+0
CONECT    1    3    9    2   29                                             
CONECT    2    4   10    1   30                                             
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   31                                                  
CONECT    7    8   12    9   32                                             
CONECT    8    7   10                                                       
CONECT    9    1    7   14   27                                             
CONECT   10    8    2                                                       
CONECT   11   13   15   12   33                                             
CONECT   12    7   11   17   26                                             
CONECT   13   11   14                                                       
CONECT   14   13    9                                                       
CONECT   15   11   16   18   28                                             
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12                                                            
CONECT   27    9                                                            
CONECT   28   15                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33   11                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0001569
HETATM    1  C1  UNL     1      -6.045   1.806   0.237  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.909   0.630  -0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.163  -0.024   1.358  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.485  -0.371  -1.006  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.238  -1.136  -0.822  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.028  -0.278  -0.758  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.748  -1.149  -0.634  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.730  -1.998  -1.860  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.629  -0.179  -0.490  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.945   0.642   0.780  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.607   1.024   1.372  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.365   0.548   0.373  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.751   0.319   0.830  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.298   1.480   1.586  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.737   1.139   1.969  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.519   1.070   0.690  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.983   0.858   0.898  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.742   0.984  -0.372  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.009   2.351  -0.596  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.136   0.314  -1.552  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.638   0.421  -1.626  1.00  0.00           C  
HETATM   22  C21 UNL     1       3.998   0.055  -0.277  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.500  -1.355   0.028  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.535   0.056  -0.466  1.00  0.00           C  
HETATM   25  C24 UNL     1       2.010  -1.247  -0.983  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.535  -1.290  -1.208  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.302  -0.752  -0.094  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.513  -1.722   1.024  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.519   1.821   1.217  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.393   2.080  -0.624  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.750   2.706   0.340  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.925   0.997  -0.346  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.741  -0.946   1.132  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.214  -0.200   1.868  1.00  0.00           H  
HETATM   35  H7  UNL     1      -7.825   0.684   1.890  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.320  -1.122  -1.109  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.494   0.150  -2.014  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.105  -1.946  -1.587  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.307  -1.719   0.144  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.954   0.426  -1.599  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.099   0.336   0.178  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.932  -1.787   0.245  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.771  -2.118  -2.358  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.144  -3.028  -1.675  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.427  -1.581  -2.648  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.592   0.460  -1.374  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.419   1.576   0.401  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.582   0.097   1.480  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.444   0.613   2.390  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.515   2.130   1.466  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.383   1.226  -0.506  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.891  -0.596   1.447  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.662   1.676   2.445  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.332   2.358   0.912  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.118   1.984   2.558  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.789   0.232   2.572  1.00  0.00           H  
HETATM   57  H29 UNL     1       4.405   2.076   0.195  1.00  0.00           H  
HETATM   58  H30 UNL     1       6.333   1.693   1.576  1.00  0.00           H  
HETATM   59  H31 UNL     1       6.202  -0.069   1.477  1.00  0.00           H  
HETATM   60  H32 UNL     1       7.758   0.522  -0.209  1.00  0.00           H  
HETATM   61  H33 UNL     1       7.847   2.622  -0.118  1.00  0.00           H  
HETATM   62  H34 UNL     1       6.528   0.844  -2.471  1.00  0.00           H  
HETATM   63  H35 UNL     1       6.486  -0.748  -1.696  1.00  0.00           H  
HETATM   64  H36 UNL     1       4.262  -0.203  -2.435  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.391   1.502  -1.778  1.00  0.00           H  
HETATM   66  H38 UNL     1       4.216  -1.959  -0.883  1.00  0.00           H  
HETATM   67  H39 UNL     1       5.617  -1.387   0.035  1.00  0.00           H  
HETATM   68  H40 UNL     1       4.050  -1.763   0.940  1.00  0.00           H  
HETATM   69  H41 UNL     1       2.240   0.860  -1.163  1.00  0.00           H  
HETATM   70  H42 UNL     1       2.274  -2.084  -0.274  1.00  0.00           H  
HETATM   71  H43 UNL     1       2.496  -1.432  -1.980  1.00  0.00           H  
HETATM   72  H44 UNL     1       0.257  -0.869  -2.191  1.00  0.00           H  
HETATM   73  H45 UNL     1       0.278  -2.395  -1.272  1.00  0.00           H  
HETATM   74  H46 UNL     1       0.428  -2.127   1.442  1.00  0.00           H  
HETATM   75  H47 UNL     1      -1.092  -1.225   1.823  1.00  0.00           H  
HETATM   76  H48 UNL     1      -1.092  -2.565   0.641  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   24   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   22   57
CONECT   17   18   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28
CONECT   28   74   75   76
END

HMDB0001569
     RDKit          3D
Epi-coprostanol
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.0446    1.8060    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    0.6296   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628   -0.0243    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -0.3713   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -1.1361   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.2776   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -1.1485   -0.6340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7302   -1.9980   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.1794   -0.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9451    0.6418    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    1.0239    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.5485    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505    0.3186    0.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2979    1.4797    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    1.1392    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    1.0698    0.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9832    0.8584    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    0.9844   -0.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0091    2.3512   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    0.3137   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    0.4210   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.0553   -0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4995   -1.3546    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    0.0558   -0.4660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098   -1.2474   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -1.2896   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.7525   -0.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5134   -1.7225    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    1.8205    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    2.0803   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7499    2.7063    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254    0.9974   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414   -0.9460    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145   -0.1998    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246    0.6845    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -1.1220   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940    0.1504   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -1.9456   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -1.7194    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.4262   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    0.3364    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -1.7867    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.1181   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -3.0275   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -1.5808   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    0.4596   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    1.5762    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.0974    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.6131    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    2.1298    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.2263   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.5955    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.6762    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    2.3577    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    1.9837    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    0.2316    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    2.0760    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    1.6931    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015   -0.0691    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581    0.5215   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    2.6218   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    0.8440   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -0.7483   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -0.2026   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    1.5020   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -1.9589   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -1.3866    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.7629    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.8601   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -2.0838   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -1.4322   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.8695   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -2.3954   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.1269    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.2250    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.5646    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  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  1
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 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  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 13 52  1  1
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  6
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3-alpha,5-alpha)-Cholestan-3-ol	ChEBI
3alpha-Hydroxy-5alpha-cholestane	ChEBI
5alpha-Cholestan-3alpha-ol	ChEBI
Epi-cholestanol	ChEBI
Epicholestanol	ChEBI
Epidehydrocholesterin	ChEBI
Presteron	ChEBI
Dihydrin	Kegg
(3-a,5-a)-Cholestan-3-ol	Generator
(3-Α,5-α)-cholestan-3-ol	Generator
3a-Hydroxy-5a-cholestane	Generator
3Α-hydroxy-5α-cholestane	Generator
5a-Cholestan-3a-ol	Generator
5Α-cholestan-3α-ol	Generator
5b-Cholestan-3a-ol	HMDB
5b-Cholestane-3a-ol	HMDB
5b-Cholestanol	HMDB
5beta-Cholestan-3alpha-ol	HMDB
5beta-Cholestane-3alpha-ol	HMDB
5beta-Cholestanol	HMDB
a-Coprostanol	HMDB
alpha-Coprostanol	HMDB
Epi-coprosterol	HMDB
Epicoprostanol	HMDB
Epicoprosterol	HMDB

Chemical Formula

C₂₇H₄₈O

Average Molecular Weight

388.6694

Monoisotopic Molecular Weight

388.370516158

IUPAC Name

(1S,2S,5R,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

Traditional Name

(1S,2S,5R,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

CAS Registry Number

516-95-0

SMILES

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

InChI Identifier

InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

QYIXCDOBOSTCEI-FBVYSKEZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
3-alpha-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3alpha-sterol (CHEBI:31542 )
5alpha-cholestane (CHEBI:31542 )
Cholesterol and derivatives (LMST01010098 )

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0001569)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0001569)
Cell membrane (HMDB: HMDB0001569)

Biofluid or Excreta

Feces (HMDB: HMDB0001569)
Urine (HMDB: HMDB0001569)

Tissue substructure

Excreta

Biofluid or Excreta

Feces (PMID: 24029555)

Cellular substructure

Extracellular (HMDB: HMDB0001569)
Membrane (HMDB: HMDB0001569)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001569)

Source

Endogenous

Endogenous (HMDB: HMDB0001569)

Animal

Animal (HMDB: HMDB0001569)

Exogenous

Food

Food (HMDB: HMDB0001569)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0001569)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0001569)

Cellular process

Cell signaling (HMDB: HMDB0001569)

Multicellular process

Inflammatory response (HMDB: HMDB0001569)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0001569)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0001569)

Molecular messenger

Hormone (HMDB: HMDB0001569)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001569)

Emulsifier (HMDB: HMDB0001569)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	113 - 114 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.5e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	7.52	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.77 m³·mol⁻¹	ChemAxon
Polarizability	51.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.235	31661259
DarkChem	[M-H]-	193.307	31661259
AllCCS	[M+H]+	205.169	32859911
AllCCS	[M-H]-	201.753	32859911
DeepCCS	[M-2H]-	237.95	30932474
DeepCCS	[M+Na]+	211.909	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.1	32859911
AllCCS	[M+Na]+	207.7	32859911
AllCCS	[M-H]-	201.8	32859911
AllCCS	[M+Na-2H]-	203.7	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epi-coprostanol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	2298.6	Standard polar	33892256
Epi-coprostanol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3127.2	Standard non polar	33892256
Epi-coprostanol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3232.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epi-coprostanol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3096.0	Semi standard non polar	33892256
Epi-coprostanol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3327.4	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 - Epi-coprostanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-0109000000-761dcf3fe040f44fa80e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epi-coprostanol GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3104900000-654dcbe9dd07b5a589f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epi-coprostanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epi-coprostanol 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 - Epi-coprostanol 10V, Positive-QTOF	splash10-0079-0009000000-48703a10acd86b4a9369	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 20V, Positive-QTOF	splash10-00dr-3149000000-3dac80dba8a7c194a9a6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 40V, Positive-QTOF	splash10-0a4i-4169000000-067270e2b2860f462b88	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 10V, Negative-QTOF	splash10-000i-0009000000-5db181960ec36b693dc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 20V, Negative-QTOF	splash10-000i-0009000000-21dc22a0a9fa3809f268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 40V, Negative-QTOF	splash10-0ab9-1009000000-c90e4e689bf7be60948c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 10V, Negative-QTOF	splash10-000i-0009000000-34ef429285e58bb4b314	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 20V, Negative-QTOF	splash10-000i-0009000000-780ac33d63315f658159	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 40V, Negative-QTOF	splash10-000i-0009000000-2b8e0e9916832dc47876	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 10V, Positive-QTOF	splash10-000i-0009000000-44afea742dee80d0734e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 20V, Positive-QTOF	splash10-0a4i-9032000000-166905331dad000292e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epi-coprostanol 40V, Positive-QTOF	splash10-0a4j-9820000000-f066461902c4fe39e2d4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24029555	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

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

FDB022694

KNApSAcK ID

Not Available

Chemspider ID

59456

KEGG Compound ID

C12978

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6329

PubChem Compound

66066

PDB ID

Not Available

ChEBI ID

31542

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1900681

References

Synthesis Reference

Ruzicka, L.; Brungger, H.; Eichenberger, E.; Meyer, Jules. Polyterpenes and polyterpenoids. XCI. Preparation of coprosterol, epicoprosterol and epihydrocholesterol. Spatial position of the hydroxyl group in the sterols. Helvetica Chimica Acta (1934), 17 1407-16.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Derrien M, Jarde E, Gruau G, Pierson-Wickmann AC: Extreme variability of steroid profiles in cow feces and pig slurries at the regional scale: implications for the use of steroids to specify fecal pollution sources in waters. J Agric Food Chem. 2011 Jul 13;59(13):7294-302. doi: 10.1021/jf201040v. Epub 2011 Jun 7. [PubMed:21604805 ]
Derrien M, Jarde E, Gruau G, Pourcher AM, Gourmelon M, Jadas-Hecart A, Pierson Wickmann AC: Origin of fecal contamination in waters from contrasted areas: stanols as Microbial Source Tracking markers. Water Res. 2012 Sep 1;46(13):4009-16. doi: 10.1016/j.watres.2012.05.003. Epub 2012 May 18. [PubMed:22673347 ]
Montone RC, Martins CC, Bicego MC, Taniguchi S, da Silva DA, Campos LS, Weber RR: Distribution of sewage input in marine sediments around a maritime Antarctic research station indicated by molecular geochemical indicators. Sci Total Environ. 2010 Sep 15;408(20):4665-71. doi: 10.1016/j.scitotenv.2010.07.012. Epub 2010 Jul 24. [PubMed:20656326 ]
Wu J, Hu R, Yue J, Yang Z, Zhang L: Determination of fecal sterols by gas chromatography-mass spectrometry with solid-phase extraction and injection-port derivatization. J Chromatogr A. 2009 Feb 13;1216(7):1053-8. doi: 10.1016/j.chroma.2008.12.054. Epub 2008 Dec 25. [PubMed:19147150 ]
D'Anjou RM, Bradley RS, Balascio NL, Finkelstein DB: Climate impacts on human settlement and agricultural activities in northern Norway revealed through sediment biogeochemistry. Proc Natl Acad Sci U S A. 2012 Dec 11;109(50):20332-7. doi: 10.1073/pnas.1212730109. Epub 2012 Nov 26. [PubMed:23185025 ]
Froehner S, Martins RF, Errera MR: Assessment of fecal sterols in Barigui River sediments in Curitiba, Brazil. Environ Monit Assess. 2009 Oct;157(1-4):591-600. doi: 10.1007/s10661-008-0559-0. Epub 2008 Oct 8. [PubMed:18841487 ]
Bukiya AN, Belani JD, Rychnovsky S, Dopico AM: Specificity of cholesterol and analogs to modulate BK channels points to direct sterol-channel protein interactions. J Gen Physiol. 2011 Jan;137(1):93-110. doi: 10.1085/jgp.201010519. Epub 2010 Dec 13. [PubMed:21149543 ]
Huang J, Sun L, Wang X, Wang Y, Huang T: Ecosystem evolution of seal colony and the influencing factors in the 20th century on Fildes Peninsula, West Antarctica. J Environ Sci (China). 2011;23(9):1431-6. [PubMed:22432277 ]
Zgheib S, Gromaire MC, Lorgeoux C, Saad M, Chebbo G: Sterols: a tracer of organic matter in combined sewers. Water Sci Technol. 2008;57(11):1705-12. doi: 10.2166/wst.2008.285. [PubMed:18547920 ]
Vane CH, Kim AW, McGowan S, Leng MJ, Heaton TH, Kendrick CP, Coombs P, Yang H, Swann GE: Sedimentary records of sewage pollution using faecal markers in contrasting peri-urban shallow lakes. Sci Total Environ. 2010 Dec 15;409(2):345-56. doi: 10.1016/j.scitotenv.2010.09.033. Epub 2010 Nov 9. [PubMed:21067795 ]
Shah VG, Dunstan RH, Geary PM, Coombes P, Roberts TK, Von Nagy-Felsobuki E: Evaluating potential applications of faecal sterols in distinguishing sources of faecal contamination from mixed faecal samples. Water Res. 2007 Aug;41(16):3691-700. Epub 2007 Jul 5. [PubMed:17614115 ]
Froehner S, Maceno M, Martins RF: Sediments as a potential tool for assessment of sewage pollution in Barigui River, Brazil. Environ Monit Assess. 2010 Nov;170(1-4):261-72. doi: 10.1007/s10661-009-1230-0. Epub 2009 Nov 14. [PubMed:19915953 ]
Martins CC, Bicego MC, Figueira RC, Angelli JL, Combi T, Gallice WC, Mansur AV, Nardes E, Rocha ML, Wisnieski E, Ceschim LM, Ribeiro AP: Multi-molecular markers and metals as tracers of organic matter inputs and contamination status from an Environmental Protection Area in the SW Atlantic (Laranjeiras Bay, Brazil). Sci Total Environ. 2012 Feb 15;417-418:158-68. doi: 10.1016/j.scitotenv.2011.11.086. Epub 2012 Jan 13. [PubMed:22244354 ]
Black LE, Brion GM, Freitas SJ: Multivariate logistic regression for predicting total culturable virus presence at the intake of a potable-water treatment plant: novel application of the atypical coliform/total coliform ratio. Appl Environ Microbiol. 2007 Jun;73(12):3965-74. Epub 2007 Apr 27. [PubMed:17468270 ]
Chari BP, Halden RU: Predicting the concentration range of unmonitored chemicals in wastewater-dominated streams and in run-off from biosolids-amended soils. Sci Total Environ. 2012 Dec 1;440:314-20. doi: 10.1016/j.scitotenv.2012.05.042. Epub 2012 Jun 7. [PubMed:22682556 ]
Tyagi P, Edwards DR, Coyne MS: Use of selected chemical markers in combination with a multiple regression model to assess the contribution of domesticated animal sources of fecal pollution in the environment. Chemosphere. 2007 Nov;69(10):1617-24. Epub 2007 Jun 27. [PubMed:17590407 ]
Romanenko VG, Roser KS, Melvin JE, Begenisich T: The role of cell cholesterol and the cytoskeleton in the interaction between IK1 and maxi-K channels. Am J Physiol Cell Physiol. 2009 Apr;296(4):C878-88. doi: 10.1152/ajpcell.00438.2008. Epub 2009 Jan 28. [PubMed:19176762 ]
Khallou J, Riottot M, Parquet M, Verneau C, Lutton C: Antilithiasic and hypocholesterolemic effects of diets containing autoclaved amylomaize starch in hamster. Dig Dis Sci. 1995 Dec;40(12):2540-8. [PubMed:8536509 ]
Shah VG, Hugh Dunstan R, Geary PM, Coombes P, Roberts TK, Rothkirch T: Bacterial source tracking from diverse land use catchments by sterol ratios. Water Res. 2007 Aug;41(16):3667-74. Epub 2007 Apr 11. [PubMed:17433407 ]

Showing metabocard for Epi-coprostanol (HMDB0001569)

MOL for HMDB0001569 (Epi-coprostanol)

3D MOL for HMDB0001569 (Epi-coprostanol)

3D SDF for HMDB0001569 (Epi-coprostanol)

3D-SDF for HMDB0001569 (Epi-coprostanol)

PDB for HMDB0001569 (Epi-coprostanol)

3D PDB for HMDB0001569 (Epi-coprostanol)

SMILES for HMDB0001569 (Epi-coprostanol)

INCHI for HMDB0001569 (Epi-coprostanol)

Structure for HMDB0001569 (Epi-coprostanol)

3D Structure for HMDB0001569 (Epi-coprostanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra