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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:37 UTC

Update Date

2022-03-07 02:49:13 UTC

HMDB ID

HMDB0002126

Secondary Accession Numbers

HMDB02126

Metabolite Identification

Common Name

27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol

Description

27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol, also known as 27-nor-pentol or 27-NC-3,7,12,24,25-po, belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Thus, 27-nor-5b-cholestane-3a,7a,12a,24,25-pentol is considered to be a sterol lipid molecule. 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02231219222D          

 36 39  0  0  1  0            999 V2000
   13.1861  -13.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1861  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9006  -15.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6150  -13.7648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9006  -13.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3295  -15.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0440  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0440  -13.7648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3295  -13.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7585  -13.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7585  -12.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0440  -12.1148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3295  -12.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431  -13.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0280  -12.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431  -12.2724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7981  -11.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2460  -10.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6050  -11.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1570  -11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9641  -11.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5161  -12.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2190  -10.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2611  -13.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3230  -12.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3580  -12.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8447  -11.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0440  -11.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0440  -12.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -12.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3295  -14.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7585  -15.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -15.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4716  -15.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8447  -14.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 12 28  1  1  0  0  0
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  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
  4 34  1  1  0  0  0
  2 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END

HMDB0002126
     RDKit          3D
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol
 77 80  0  0  0  0  0  0  0  0999 V2000
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    6.6644    1.6287    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    1.4156   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543    0.1966   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.6797   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2024   -1.5625   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5559   -1.3565    3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
M  END


  Mrv0541 02231219222D          

 36 39  0  0  1  0            999 V2000
   13.1861  -13.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1861  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9006  -15.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6150  -13.7648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
  4 34  1  1  0  0  0
  2 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002126

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1

> <INCHI_KEY>
UBCPEZWGUOSYHO-JAPSQKQGSA-N

> <FORMULA>
C26H46O5

> <MOLECULAR_WEIGHT>
438.6404

> <EXACT_MASS>
438.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.95067163794801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.152297687666665

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.545510638248889

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.041870356724758

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1594347152140162

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
121.43389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002126
     RDKit          3D
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.2493    0.8076    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852    0.5026   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    0.2981   -2.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -0.6284   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -1.8419   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -0.2271    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.2645    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -1.0974    1.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2476   -0.9966    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.1451    1.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7423    1.3243    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    1.9357    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.7643    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6601    0.9039   -0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4465   -0.4034   -0.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5752   -1.5154   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.5912   -0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3207   -2.1828    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.2881   -0.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0817    0.0208   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -0.3866   -0.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6832   -0.6969   -2.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -1.4873   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.1205   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    0.0678    0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7631   -0.2819    1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    0.9476    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    0.8970   -0.7406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6865    2.1226   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    2.0891    0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8573    2.0888    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383   -0.0538    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    1.2446    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    1.6287    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    1.4156   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543    0.1966   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.6797   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -1.7932   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.7749   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.0931    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -2.2162    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.5625   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -2.1582    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.3565    3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    0.0511    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -1.6634    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.2522    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.7341    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    1.6962    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.3950    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    2.7279    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.3453    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.9957   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -0.5429    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -1.3610   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.5080   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -2.3072   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -1.6728    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.9526   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.4569   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.6525   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -0.3932   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.0513   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -1.7612   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.4156   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.6430    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -1.0089   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388   -1.9900    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587    0.6112    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    0.3073    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    1.9876    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.4524    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.9221   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    2.2190   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    2.9996   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    2.9936   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    3.0141    1.6071 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  6
 15 54  1  1
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.614 -25.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.614 -27.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.948 -28.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.281 -27.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.281 -25.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.948 -24.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.615 -28.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.949 -27.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.949 -25.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.615 -24.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.283 -24.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.283 -23.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.949 -22.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.615 -23.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.747 -25.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.652 -24.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.747 -22.908   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.223 -21.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.193 -20.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.729 -21.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.760 -22.268   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.266 -21.948   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.297 -23.092   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      37.742 -20.483   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      37.821 -24.557   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      39.803 -22.772   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      34.268 -22.667   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      31.443 -21.853   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      29.949 -21.074   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      29.949 -24.154   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      27.281 -24.154   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      28.615 -26.464   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      31.283 -28.004   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      27.281 -28.774   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      23.280 -28.004   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      31.443 -26.456   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   34                                             
CONECT    5    4    6   10   31                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   11   30                                             
CONECT   10    9    5   14   32                                             
CONECT   11    9   12   15   36                                             
CONECT   12   11   13   17   28                                             
CONECT   13   12   14   29                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   27                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25   26                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   17                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30    9                                                            
CONECT   31    5                                                            
CONECT   32   10                                                            
CONECT   33    8                                                            
CONECT   34    4                                                            
CONECT   35    2                                                            
CONECT   36   11                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0002126
HETATM    1  C1  UNL     1       7.249   0.808   0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.685   0.503  -1.099  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.647   0.298  -2.068  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.666  -0.628  -1.056  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.246  -1.842  -0.784  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.662  -0.227   0.050  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.608  -1.264   0.188  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.562  -1.097   1.195  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.248  -0.997   2.579  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.489  -0.145   1.110  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.742   1.324   1.035  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.336   1.936   0.784  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.491   0.764   0.490  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.660   0.904  -0.395  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.446  -0.403  -0.214  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.575  -1.515  -0.703  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.240  -1.591  -0.023  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.321  -2.183   1.249  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.483  -0.288  -0.011  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.082   0.021  -1.330  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.761  -0.387  -0.881  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.683  -0.697  -2.374  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.618  -1.487  -0.267  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.085  -1.120  -0.307  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.419   0.068   0.542  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.763  -0.282   1.845  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.164   0.948   0.627  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.526   0.897  -0.741  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.686   2.123  -0.932  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.522   2.089   0.004  1.00  0.00           C  
HETATM   31  O5  UNL     1      -2.857   2.089   1.337  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.338  -0.054   0.920  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.285   1.245   0.147  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.664   1.629   0.758  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.103   1.416  -1.421  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.554   0.197  -1.728  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.142  -0.680  -2.025  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.976  -1.793  -0.117  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.338   0.775  -0.267  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.285  -0.093   0.949  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.179  -2.216   0.480  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.202  -1.563  -0.819  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.083  -2.158   1.297  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.556  -1.356   3.371  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.486   0.051   2.809  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.134  -1.663   2.613  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.826  -0.252   2.058  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.144   1.734   1.981  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.333   1.696   0.213  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.004   2.395   1.757  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.358   2.728   0.040  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.867   0.345   1.471  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.484   0.996  -1.467  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.594  -0.543   0.885  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.362  -1.361  -1.801  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.047  -2.508  -0.632  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.385  -2.307  -0.633  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.991  -1.673   1.760  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.155  -0.953  -1.896  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.076   0.457  -1.348  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.444   0.653  -1.983  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.674  -0.393  -2.819  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.928  -0.051  -2.884  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.557  -1.761  -2.578  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.507  -2.416  -0.873  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.361  -1.643   0.802  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.450  -1.009  -1.365  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.639  -1.990   0.103  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.259   0.611   0.063  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.346   0.307   2.525  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.402   1.988   0.859  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.525   0.452   1.401  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.344   0.922  -1.490  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.292   2.219  -1.962  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.308   3.000  -0.670  1.00  0.00           H  
HETATM   76  H45 UNL     1      -1.909   2.994  -0.188  1.00  0.00           H  
HETATM   77  H46 UNL     1      -3.092   3.014   1.607  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36
CONECT    4    5    6   37
CONECT    5   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   19   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   19   52
CONECT   14   15   30   53
CONECT   15   16   21   54
CONECT   16   17   55   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20
CONECT   20   59   60   61
CONECT   21   22   23   28
CONECT   22   62   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   27   69
CONECT   26   70
CONECT   27   28   71   72
CONECT   28   29   73
CONECT   29   30   74   75
CONECT   30   31   76
CONECT   31   77
END

HMDB0002126
     RDKit          3D
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol
 77 80  0  0  0  0  0  0  0  0999 V2000
    7.2493    0.8076    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852    0.5026   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    0.2981   -2.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -0.6284   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -1.8419   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -0.2271    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.2645    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -1.0974    1.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2476   -0.9966    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.1451    1.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7423    1.3243    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    1.9357    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.7643    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6601    0.9039   -0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4465   -0.4034   -0.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5752   -1.5154   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.5912   -0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3207   -2.1828    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.2881   -0.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0817    0.0208   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -0.3866   -0.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6832   -0.6969   -2.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -1.4873   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -1.1205   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    0.0678    0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7631   -0.2819    1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    0.9476    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    0.8970   -0.7406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6865    2.1226   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    2.0891    0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8573    2.0888    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383   -0.0538    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    1.2446    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    1.6287    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    1.4156   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543    0.1966   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.6797   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -1.7932   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.7749   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.0931    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -2.2162    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -1.5625   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -2.1582    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.3565    3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    0.0511    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344   -1.6634    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -0.2522    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.7341    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    1.6962    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.3950    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    2.7279    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.3453    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.9957   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -0.5429    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -1.3610   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.5080   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -2.3072   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -1.6728    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.9526   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.4569   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.6525   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -0.3932   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.0513   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -1.7612   -2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.4156   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -1.6430    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -1.0089   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388   -1.9900    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587    0.6112    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462    0.3073    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    1.9876    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.4524    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.9221   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    2.2190   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    2.9996   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    2.9936   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    3.0141    1.6071 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  1
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  6
 15 54  1  1
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
27-Nor-pentol	HMDB
26(Or 27)-norcholestane-3,7,12,24,25-pentol	HMDB
27-NC-3,7,12,24,25-PO	HMDB
27-Nor-5beta-cholestane-3alpha,7alpha,12alpha,24xi,25xi-pentol	HMDB
27-Nor-5 beta-cholestane-3 alpha,7 alpha,12 alpha,24,25-pentol	HMDB
27-Norcholestane-3,7,12,24,25-pentol	HMDB

Chemical Formula

C₂₆H₄₆O₅

Average Molecular Weight

438.6404

Monoisotopic Molecular Weight

438.334524582

IUPAC Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

Traditional Name

(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

CAS Registry Number

78648-95-0

SMILES

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

InChI Identifier

InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1

InChI Key

UBCPEZWGUOSYHO-JAPSQKQGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
25-hydroxysteroid
24-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
7-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Cholesterol and derivatives (LMST01010213 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0002126)
Cell membrane (HMDB: HMDB0002126)

Biofluid or Excreta

Urine (HMDB: HMDB0002126)

Tissue substructure

Hepatic tissue (HMDB: HMDB0002126)

Cellular substructure

Extracellular (HMDB: HMDB0002126)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002126)

Source

Endogenous

Endogenous (HMDB: HMDB0002126)

Animal

Animal (HMDB: HMDB0002126)

Exogenous

Food

Food (HMDB: HMDB0002126)

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: HMDB0002126)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002126)

Cellular process

Cell signaling (HMDB: HMDB0002126)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002126)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002126)

Molecular messenger

Hormone (HMDB: HMDB0002126)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002126)

Emulsifier (HMDB: HMDB0002126)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.087 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.15	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.43 m³·mol⁻¹	ChemAxon
Polarizability	51.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	240.404	30932474
DeepCCS	[M+Na]+	214.484	30932474
AllCCS	[M+H]+	212.4	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	214.1	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	212.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)O	3402.4	Standard polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)O	3576.8	Standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)O	3907.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #1	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3543.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #2	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3631.7	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #3	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3608.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #4	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3640.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #5	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3644.2	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #1	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3522.1	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #10	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3635.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #2	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3509.2	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #3	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3501.7	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #4	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3500.2	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #5	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3608.7	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #6	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3596.7	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #7	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3528.5	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #8	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3574.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #9	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3560.3	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #1	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3517.0	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #10	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3572.0	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #2	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C	3504.2	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #3	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3494.5	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #4	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3479.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #5	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3478.4	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #6	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3480.9	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #7	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3560.1	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #8	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O	3514.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #9	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3495.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #1	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3510.4	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #2	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3491.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #3	CC(O[Si](C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	3495.9	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #4	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3469.1	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #5	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C	3496.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,5TMS,isomer #1	CC(O[Si](C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C	3504.4	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #1	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3754.9	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #2	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3840.2	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #3	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3817.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #4	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	3867.4	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	3869.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3954.9	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4095.3	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #2	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3938.3	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #3	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3941.9	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #4	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3918.2	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4068.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #6	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4051.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #7	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	3955.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	4018.1	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #9	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4004.9	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4165.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4238.2	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4147.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4133.6	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #4	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4126.5	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #5	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4114.1	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #6	CC(O)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4119.0	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4254.4	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4183.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #9	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4162.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4356.3	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4337.9	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4326.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TBDMS,isomer #4	CC(O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4302.8	Semi standard non polar	33892256
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C	4381.2	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 - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-3229600000-bde346ae970774e09ec0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol GC-MS (3 TMS) - 70eV, Positive	splash10-000l-2312139000-ec065a51350c2f3ac2ec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 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 - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 10V, Positive-QTOF	splash10-0uk9-0000900000-cc0f5824c365fd20cfce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 20V, Positive-QTOF	splash10-0udj-0007900000-7f95ca196345a03eec2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 40V, Positive-QTOF	splash10-0f7k-2109200000-fdbadaad91d1532f31af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 10V, Negative-QTOF	splash10-00kr-0000900000-5b51895657efd481db50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 20V, Negative-QTOF	splash10-0170-0006900000-925b9196b9209512a69a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 40V, Negative-QTOF	splash10-05fr-9003200000-64f6e15616da4d1f8a42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 10V, Negative-QTOF	splash10-000i-0000900000-05a37b1f6fb26630dbda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 20V, Negative-QTOF	splash10-000f-0009500000-8c13ec7e85cc9fc19b0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 40V, Negative-QTOF	splash10-000i-1003900000-b4a62bd7583e7d46d470	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 10V, Positive-QTOF	splash10-0udi-0001900000-332cdd56e858cd4a6c1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 20V, Positive-QTOF	splash10-0udi-2223900000-d40bd776a59811df356e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 40V, Positive-QTOF	splash10-0aos-9641000000-5493df5ef7af75d8c768	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB022855

KNApSAcK ID

Not Available

Chemspider ID

13628319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6498

PubChem Compound

21252278

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

Une M; Takenaka S; Kuramoto T; Fujimura K; Hoshita T; Kihira K Structural and biosynthetic studies of a principal bile alcohol, 27-nor-5beta-cholestane-3alpha,7alpha,12alpha,24,25-pentol, in human urine. Journal of lipid research (2000), 41(10), 1562-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol (HMDB0002126)

MOL for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

3D MOL for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

3D SDF for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

3D-SDF for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

PDB for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

3D PDB for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

SMILES for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

INCHI for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

Structure for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

3D Structure for HMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra