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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:40 UTC

Update Date

2022-03-07 02:49:13 UTC

HMDB ID

HMDB0002180

Secondary Accession Numbers

HMDB02180

Metabolite Identification

Common Name

5b-Cholestane-3a,7a,12a,25,26-pentol

Description

5b-Cholestane-3a,7a,12a,25,26-pentol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. Large amounts of bile alcohols have been found to be excreted into the bile and urine in patients with cerebrotendinous xanthomatosis (CTX), a rare inherited lipid storage disease. (PMID: 11718684 ).

Structure

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


  Mrv0541 02231219242D          

 37 40  0  0  1  0            999 V2000
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   11.0519  -12.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4808  -11.2486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1953  -12.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6242  -10.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2 34  1  6  0  0  0
 10 35  1  6  0  0  0
  5 36  1  1  0  0  0
  9 37  1  1  0  0  0
M  END

HMDB0002180
     RDKit          3D
5b-Cholestane-3a,7a,12a,25,26-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
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 31 79  1  6
 32 80  1  0
M  END


  Mrv0541 02231219242D          

 37 40  0  0  1  0            999 V2000
   11.0519  -11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0519  -12.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.6242  -12.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4808  -12.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3374  -12.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1953  -11.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4808  -10.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097  -10.4236    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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 17 30  1  6  0  0  0
 11 31  1  6  0  0  0
  8 32  1  6  0  0  0
  4 33  1  1  0  0  0
  2 34  1  6  0  0  0
 10 35  1  6  0  0  0
  5 36  1  1  0  0  0
  9 37  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0002180

> <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)CCCC(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1

> <INCHI_KEY>
XZDHXPDYLPEFQI-FIMPYCPFSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11944453976116

> <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)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.4608679963333326

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.485651631237129

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038375924904422

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943471484150906

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.25429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002180
     RDKit          3D
5b-Cholestane-3a,7a,12a,25,26-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.7396   -0.4961   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.2779   -0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4526   -1.2419    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -1.0170    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    0.3361    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602    0.5352    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -0.4457    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    1.8068    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1838    0.6606   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634   -0.4619   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.5868    0.3770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1459   -0.2955    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    0.3886    2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.0069    0.9898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1770    0.8031    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400   -0.1251   -0.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0906   -0.6245   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -0.4643   -1.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0655   -1.7449   -1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.1413   -0.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3362    1.6072   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    0.4639   -0.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0934    1.6561   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -0.5997   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934   -1.7770   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624   -1.3853    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0395   -1.9889    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267    0.1011    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.7774    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3771    0.5222    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    1.2744    1.7409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5078    1.1596    2.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -1.5535   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.2088   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.1263   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.7311    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -1.1227    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -2.2756    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -1.7445    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -1.2792   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    0.6128    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.1344    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980   -1.4674    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -0.4549    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -0.0838    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    2.5267    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.5720   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    0.8874   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -1.1244   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.6854    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.3545    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -1.2686    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -0.0718    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.4522    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -1.1038    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    1.6927   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.9956    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.1035   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.6946   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.1227   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -1.9670   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    2.2343    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.7825   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.0135   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    1.3256   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    2.1923   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254    2.4023   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.9941   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083   -0.1939   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   -2.4647   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -2.3843   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4124   -1.7449    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6068   -1.5454    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170    0.4601   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    0.4124    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    1.8872    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    1.0179    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -0.5204    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.3578    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    2.0464    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  2 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  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  6
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  6
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  6
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  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      20.630 -20.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.630 -22.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.964 -23.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.297 -22.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.297 -20.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.964 -20.227   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.631 -23.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.965 -22.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.965 -20.997   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.631 -20.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.299 -20.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.299 -18.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.965 -17.917   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.631 -18.687   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.763 -20.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.668 -19.457   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.763 -18.211   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.239 -16.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.209 -15.602   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.745 -16.426   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.776 -17.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.282 -17.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.313 -18.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.819 -18.075   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.837 -19.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      34.789 -16.931   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      36.850 -19.220   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.460 -17.156   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.965 -16.377   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      30.284 -17.970   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      27.460 -21.759   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      27.299 -23.307   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      23.297 -24.077   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      19.296 -23.307   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      24.631 -21.767   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      23.297 -19.457   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      25.965 -19.457   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   33                                             
CONECT    5    4    6   10   36                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11   37                                             
CONECT   10    9    5   14   35                                             
CONECT   11    9   12   15   31                                             
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   30                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23   27                                                       
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   17                                                            
CONECT   31   11                                                            
CONECT   32    8                                                            
CONECT   33    4                                                            
CONECT   34    2                                                            
CONECT   35   10                                                            
CONECT   36    5                                                            
CONECT   37    9                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0002180
HETATM    1  C1  UNL     1       2.740  -0.496  -1.584  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.516  -0.278  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.453  -1.242   0.607  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.899  -1.017   0.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.399   0.336   0.640  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.860   0.535   0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.743  -0.446   1.060  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.188   1.807   0.892  1.00  0.00           O  
HETATM    9  C8  UNL     1       7.184   0.661  -1.123  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.963  -0.462  -1.892  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.157  -0.587   0.377  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.146  -0.295   1.870  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.192   0.389   2.146  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.992   0.007   0.990  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.177   0.803   0.623  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.940  -0.125  -0.321  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.091  -0.624  -1.426  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.643  -0.464  -1.371  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.066  -1.745  -1.562  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.004   0.141  -0.170  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.336   1.607  -0.397  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.256   0.464  -0.763  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.093   1.656  -1.666  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.982  -0.600  -1.547  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.393  -1.777  -0.709  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.362  -1.385   0.366  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.039  -1.989   1.601  1.00  0.00           O  
HETATM   28  C24 UNL     1      -6.427   0.101   0.454  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.094   0.777   0.456  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.377   0.522   1.739  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.039   1.274   1.741  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.508   1.160   2.997  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.665  -1.553  -1.901  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.815  -0.209  -1.786  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.146   0.126  -2.253  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.886   0.731   0.147  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.320  -1.123   1.702  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.184  -2.276   0.329  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.455  -1.745   0.954  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.184  -1.279  -0.724  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.247   0.613   1.703  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.865   1.134   0.043  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.698  -1.467   0.610  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.401  -0.455   2.117  1.00  0.00           H  
HETATM   45  H13 UNL     1       8.790  -0.084   1.022  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.986   2.527   0.245  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.695   1.572  -1.562  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.286   0.887  -1.221  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.681  -1.124  -1.667  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.984  -1.685   0.191  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.994   0.355   2.166  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.231  -1.269   2.393  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.533  -0.072   3.122  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.075   1.452   2.351  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.197  -1.104   1.046  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.933   1.693  -0.007  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.220  -0.996   0.348  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.469  -0.104  -2.361  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.402  -1.695  -1.630  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.249   0.123  -2.256  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.246  -1.967  -2.523  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.143   2.234   0.481  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.377   1.782  -0.697  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.330   2.013  -1.213  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.142   1.326  -2.746  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.154   2.192  -1.559  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.925   2.402  -1.529  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.371  -0.994  -2.389  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.908  -0.194  -2.016  1.00  0.00           H  
HETATM   70  H38 UNL     1      -5.955  -2.465  -1.407  1.00  0.00           H  
HETATM   71  H39 UNL     1      -4.541  -2.384  -0.345  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.412  -1.745   0.154  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.607  -1.545   2.280  1.00  0.00           H  
HETATM   74  H42 UNL     1      -7.017   0.460  -0.434  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.981   0.412   1.337  1.00  0.00           H  
HETATM   76  H44 UNL     1      -5.300   1.887   0.417  1.00  0.00           H  
HETATM   77  H45 UNL     1      -4.977   1.018   2.554  1.00  0.00           H  
HETATM   78  H46 UNL     1      -4.272  -0.520   2.028  1.00  0.00           H  
HETATM   79  H47 UNL     1      -3.341   2.358   1.619  1.00  0.00           H  
HETATM   80  H48 UNL     1      -2.394   2.046   3.465  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   11   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8    9
CONECT    7   43   44   45
CONECT    8   46
CONECT    9   10   47   48
CONECT   10   49
CONECT   11   12   20   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   20   55
CONECT   15   16   31   56
CONECT   16   17   22   57
CONECT   17   18   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21
CONECT   21   62   63   64
CONECT   22   23   24   29
CONECT   23   65   66   67
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   28   72
CONECT   27   73
CONECT   28   29   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   79
CONECT   32   80
END

HMDB0002180
     RDKit          3D
5b-Cholestane-3a,7a,12a,25,26-pentol
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.7396   -0.4961   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -0.2779   -0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4526   -1.2419    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -1.0170    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    0.3361    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602    0.5352    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -0.4457    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    1.8068    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1838    0.6606   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634   -0.4619   -1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.5868    0.3770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1459   -0.2955    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    0.3886    2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.0069    0.9898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1770    0.8031    0.6227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400   -0.1251   -0.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0906   -0.6245   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -0.4643   -1.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0655   -1.7449   -1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.1413   -0.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3362    1.6072   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    0.4639   -0.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0934    1.6561   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -0.5997   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934   -1.7770   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3624   -1.3853    0.3659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0395   -1.9889    1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267    0.1011    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.7774    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3771    0.5222    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    1.2744    1.7409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5078    1.1596    2.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -1.5535   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.2088   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.1263   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.7311    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -1.1227    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -2.2756    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -1.7445    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -1.2792   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    0.6128    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    1.1344    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980   -1.4674    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -0.4549    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -0.0838    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    2.5267    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.5720   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    0.8874   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808   -1.1244   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.6854    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.3545    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -1.2686    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327   -0.0718    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    1.4522    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -1.1038    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    1.6927   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.9956    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.1035   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.6946   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.1227   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -1.9670   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    2.2343    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    1.7825   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.0135   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    1.3256   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    2.1923   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254    2.4023   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.9941   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083   -0.1939   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   -2.4647   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -2.3843   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4124   -1.7449    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6068   -1.5454    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170    0.4601   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    0.4124    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    1.8872    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    1.0179    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722   -0.5204    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    2.3578    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    2.0464    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  2 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  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 20 11  1  0
 29 22  1  0
 20 14  1  0
 31 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  1
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  1
 15 56  1  6
 16 57  1  1
 17 58  1  0
 17 59  1  0
 18 60  1  6
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  6
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  6
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,3AS,3BR,4R,5as,7R,9as,9BS,11S,11ar)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol	ChEBI
5 beta-Bufol	MeSH
Cholestane-3,7,12,25,26-pentol	MeSH
3alpha,7alpha,12alpha,25,27-Pentahydroxy-5beta-cholestane	HMDB
5beta-Cholestane-3alpha,7alpha,12alpha,25,26-pentol	HMDB
5β-cholestane-3α,7α,12α,25,26-pentol	HMDB

Chemical Formula

C₂₇H₄₈O₅

Average Molecular Weight

452.667

Monoisotopic Molecular Weight

452.350174646

IUPAC Name

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

CAS Registry Number

6127-75-9

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)CCCC(C)(O)CO

InChI Identifier

InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1

InChI Key

XZDHXPDYLPEFQI-FIMPYCPFSA-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

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C27 bile acids, alcohols, and derivatives (LMST04030016 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002180)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002180)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002180)

Source

Endogenous

Endogenous (HMDB: HMDB0002180)

Animal

Animal (HMDB: HMDB0002180)

Exogenous

Food

Food (HMDB: HMDB0002180)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002180)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002180)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002180)

Lipid metabolism pathway (HMDB: HMDB0002180)

Cellular process

Cell signaling (HMDB: HMDB0002180)

Biochemical process

Lipid transport (HMDB: HMDB0002180)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002180)

Molecular messenger

Hormone (HMDB: HMDB0002180)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002180)

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	0.037 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.46	ChemAxon
logS	-4.1	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	6	ChemAxon
Refractivity	126.25 m³·mol⁻¹	ChemAxon
Polarizability	54.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.481	31661259
DarkChem	[M-H]-	202.759	31661259
DeepCCS	[M-2H]-	246.134	30932474
DeepCCS	[M+Na]+	220.152	30932474
AllCCS	[M+H]+	213.6	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.5	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.83 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1238 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	103.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2825.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	164.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	206.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	623.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	616.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	968.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	507.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1572.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	422.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	256.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	203.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	92.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5b-Cholestane-3a,7a,12a,25,26-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)CCCC(C)(O)CO	3113.4	Standard polar	33892256
5b-Cholestane-3a,7a,12a,25,26-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)CCCC(C)(O)CO	3700.0	Standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-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)CCCC(C)(O)CO	3948.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #1	C[C@H](CCCC(C)(O)CO)[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	3614.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #2	C[C@H](CCCC(C)(O)CO)[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	3715.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #3	C[C@H](CCCC(C)(O)CO)[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	3679.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #4	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3760.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #5	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3708.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #1	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3641.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #10	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3742.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #2	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3583.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #3	C[C@H](CCCC(C)(O)CO)[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	3549.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #4	C[C@H](CCCC(C)(O)CO)[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	3550.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #5	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3742.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #6	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3672.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #7	C[C@H](CCCC(C)(O)CO)[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	3589.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #8	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3705.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #9	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3644.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #1	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3621.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #10	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3689.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #2	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3620.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #3	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3609.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #4	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3556.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #5	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3540.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #6	C[C@H](CCCC(C)(O)CO)[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	3503.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #7	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3695.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #8	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3645.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #9	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3562.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #1	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3622.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #2	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3599.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #3	C[C@H](CCCC(C)(CO)O[Si](C)(C)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	3596.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #4	C[C@H](CCCC(C)(O)CO[Si](C)(C)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	3529.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #5	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3632.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,5TMS,isomer #1	C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)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	3607.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #1	C[C@H](CCCC(C)(O)CO)[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	3821.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #2	C[C@H](CCCC(C)(O)CO)[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	3918.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #3	C[C@H](CCCC(C)(O)CO)[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	3887.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #4	C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)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	3991.3	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #5	C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)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	3937.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #1	C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)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	4081.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #10	C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4222.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #2	C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)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	4030.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #3	C[C@H](CCCC(C)(O)CO)[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	3978.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #4	C[C@H](CCCC(C)(O)CO)[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	3973.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #5	C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)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	4197.4	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #6	C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)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	4139.2	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #7	C[C@H](CCCC(C)(O)CO)[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	4012.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #8	C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)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	4155.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #9	C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)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	4100.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #1	C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4282.9	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #10	C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4373.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #2	C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)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	4257.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #3	C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)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	4251.0	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #4	C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)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	4220.5	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #5	C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)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	4207.1	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #6	C[C@H](CCCC(C)(O)CO)[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	4147.8	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #7	C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)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	4394.6	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #8	C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)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	4309.7	Semi standard non polar	33892256
5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #9	C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)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	4262.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0122900000-cacd8ec3923d61daccd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-3420259000-648d14b08f09e307e0e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-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 - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Positive-QTOF	splash10-014r-0000900000-8618d658ca789669b1ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Positive-QTOF	splash10-014i-0004900000-22410fc2bc2298d160a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Positive-QTOF	splash10-0pvj-4107900000-b983cbc5bfc704cf4d16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Negative-QTOF	splash10-0ue9-0000900000-ffed7e90dd7b87a57738	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Negative-QTOF	splash10-0udi-0000900000-170ee60a10c2959c3acc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Negative-QTOF	splash10-0a4i-6002900000-d1a8dea5f11077f0d132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Negative-QTOF	splash10-0udi-0000900000-6340596647e37aa51756	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Negative-QTOF	splash10-0udi-0000900000-7e6e08a441b5c9d17841	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Negative-QTOF	splash10-0f6t-0002900000-d7d9e83916ffd4df656e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Positive-QTOF	splash10-0uy0-0001900000-bb9301699f9d330b14b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Positive-QTOF	splash10-0aor-5244900000-a7ded1cf36b52b679158	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Positive-QTOF	splash10-05r0-9862000000-c4b79935a8b6e0ea44a9	2021-09-24	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

FDB022890

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5284194

PDB ID

Not Available

ChEBI ID

194331

Food Biomarker Ontology

Not Available

VMH ID

CE1278

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Nakagawa M, Une M, Takenaka S, Tazawa Y, Nozaki S, Imanaka T, Kuramoto T: Urinary bile alcohol profiles in healthy and cholestatic children. Clin Chim Acta. 2001 Dec;314(1-2):101-6. [PubMed:11718684 ]

Showing metabocard for 5b-Cholestane-3a,7a,12a,25,26-pentol (HMDB0002180)

MOL for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

3D MOL for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

3D SDF for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

3D-SDF for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

PDB for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

3D PDB for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

SMILES for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

INCHI for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

Structure for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

3D Structure for HMDB0002180 (5b-Cholestane-3a,7a,12a,25,26-pentol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra