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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-14 18:00:39 UTC

Update Date

2022-03-07 02:49:34 UTC

HMDB ID

HMDB0006888

Secondary Accession Numbers

HMDB06888

Metabolite Identification

Common Name

5b-Cyprinol sulfate

Description

5b-Cyprinol sulfate is an intermediate in bile acid biosynthesis. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487 , 16037564 , 12576301 , 11907135 ).

Structure

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

  Mrv0541 02231220542D          

 36 39  0  0  1  0            999 V2000
   17.5054   -9.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565  -10.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8034   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4013   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   -8.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8493   -7.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9284  -10.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4435  -11.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865  -11.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010  -12.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -12.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9112   -6.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5522   -5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6985   -9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1043   -6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5154  -12.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865  -12.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4435  -10.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444  -12.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9444   -9.8769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9444  -11.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5154  -11.5269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6589  -10.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1662   -5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721  -12.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589  -12.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444   -9.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683   -3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6420   -4.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7031   -3.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2551   -4.4435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 26  2  1  1  0  0  0
 27  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
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 12 23  1  0  0  0  0
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 13 24  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  6  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
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 22 25  1  0  0  0  0
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 23 30  1  6  0  0  0
 24 31  1  1  0  0  0
 24 27  1  0  0  0  0
 32 36  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0006888
     RDKit          3D
5b-Cyprinol sulfate
 84 87  0  0  0  0  0  0  0  0999 V2000
    2.2405   -1.9912    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -0.8288   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.1103   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -1.4059   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.2918   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -0.5482   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -1.7298    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -1.9429    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.6774    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    1.7913   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    3.1680    0.4871 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7708    3.5699    1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0276    2.9687    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9512   -0.1295   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.4625    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.9302    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.6048   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4824    0.3238    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7152    0.8116   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    0.5410   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    1.8473   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.7898   -1.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    2.7447   -0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6051   -2.3873   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3856   -1.4758    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
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  2 15  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
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 35 36  1  0
 24 15  1  0
 33 26  1  0
 24 18  1  0
 35 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 14 53  1  0
 15 54  1  0
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 17 57  1  0
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 18 59  1  0
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 29 74  1  0
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 32 78  1  0
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 34 81  1  0
 34 82  1  0
 35 83  1  6
 36 84  1  0
M  END

  Mrv0541 02231220542D          

 36 39  0  0  1  0            999 V2000
   17.5054   -9.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565  -10.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8034   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4013   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   -8.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8493   -7.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9284  -10.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4435  -11.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865  -11.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010  -12.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -12.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9112   -6.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5522   -5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6985   -9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1043   -6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5154  -12.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865  -12.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4435  -10.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444  -12.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9444   -9.8769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9444  -11.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5154  -11.5269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6589  -10.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1662   -5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721  -12.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589  -12.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444   -9.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683   -3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6420   -4.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7031   -3.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2551   -4.4435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 26  2  1  1  0  0  0
 27  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  6  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  6  0  0  0
 24 31  1  1  0  0  0
 24 27  1  0  0  0  0
 32 36  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006888

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCC(CO)COS(O)(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
KAOLEMQCYWHOJQ-UQACNIHJSA-N

> <FORMULA>
C27H48O8S

> <MOLECULAR_WEIGHT>
532.73

> <EXACT_MASS>
532.306989202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.39218434185373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxy)sulfonic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.6316805351820279

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.397308745750092

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7771056690233298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13939311435437662

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
136.54789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006888
     RDKit          3D
5b-Cyprinol sulfate
 84 87  0  0  0  0  0  0  0  0999 V2000
    2.2405   -1.9912    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -0.8288   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.1103   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -1.4059   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.2918   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -0.5482   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -1.7298    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -1.9429    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.6774    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    1.7913   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    3.1680    0.4871 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7708    3.5699    1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0276    2.9687    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270    4.3954   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.1295   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.4625    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.9302    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.6048   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.4647   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -0.6680   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.6923    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -1.7163    0.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5736   -2.9660   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.6923   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2660   -1.1775   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -0.3126   -0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3083   -1.6277    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.3238    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260    0.3603    1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8318    1.1453    0.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7521    2.5353    1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    0.8116   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    0.5410   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    1.8473   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.7898   -1.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    2.7447   -0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -2.1269    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -2.9556    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -1.7909    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.0611    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.9927   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.1841   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -2.3873   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -1.5796   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    0.0077    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.5960   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939   -0.6926   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -2.6495    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.5676    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -1.3768    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    0.5723    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    0.8076    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    4.8721   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.7893   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.2174    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    1.3074    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.4303    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.0037    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    1.3392   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    0.2292   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -1.2417   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.5955    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -2.7387   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.7143    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -3.6525   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.4669   -2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.5666   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -2.1576   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -2.1566    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856   -1.4758    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -2.2720   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    1.3620    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.2096    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872   -0.6666    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021    0.8330    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8841    0.8779    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796    2.9777    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295    0.0127   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    1.7277   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.0589   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664    2.4006   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    2.4539   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    2.3020   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    3.2346    0.0412 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
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  6
 20 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 24 15  1  0
 33 26  1  0
 24 18  1  0
 35 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  1
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  6
 36 84  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      32.677 -16.946   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.932 -19.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.500 -17.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.616 -14.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.140 -16.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.585 -13.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.600 -19.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.695 -21.223   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.561 -21.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.895 -20.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.895 -23.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.563 -23.827   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.563 -19.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.568 -11.728   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.031 -10.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.171 -17.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.061 -12.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.229 -23.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.561 -23.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.695 -18.731   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.230 -20.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.563 -20.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.896 -23.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.896 -18.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.896 -21.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.229 -21.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.230 -19.207   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      32.044 -10.263   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.228 -23.827   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      29.230 -23.827   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      27.896 -16.897   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      29.621  -7.264   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      27.332  -9.325   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      27.446  -7.150   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      29.507  -9.439   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      28.476  -8.295   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4    5    6                                                       
CONECT    5    4   16                                                       
CONECT    6    4   17                                                       
CONECT    7   20    8                                                       
CONECT    8    7   21                                                       
CONECT    9   10   19                                                       
CONECT   10    9   26                                                       
CONECT   11   19   18                                                       
CONECT   12   18   23                                                       
CONECT   13   22   24                                                       
CONECT   14   17   28                                                       
CONECT   15   17   35                                                       
CONECT   16    1    5   20                                                  
CONECT   17    6   14   15                                                  
CONECT   18   11   12   26                                                  
CONECT   19    9   11   29                                                  
CONECT   20    7   16   27                                                  
CONECT   21    8   25   27                                                  
CONECT   22   13   25   26                                                  
CONECT   23   12   25   30                                                  
CONECT   24   13   31   27                                                  
CONECT   25   21   22   23                                                  
CONECT   26    2   10   18   22                                             
CONECT   27    3   20   21   24                                             
CONECT   28   14                                                            
CONECT   29   19                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   36                                                            
CONECT   33   36                                                            
CONECT   34   36                                                            
CONECT   35   15   36                                                       
CONECT   36   32   33   34   35                                             
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0006888
HETATM    1  C1  UNL     1       2.241  -1.991   0.918  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.215  -0.829  -0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.008  -1.110  -1.284  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.465  -1.406  -1.041  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.204  -0.292  -0.399  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.675  -0.548  -0.177  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.863  -1.730   0.707  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.243  -1.943   0.903  1.00  0.00           O  
HETATM    9  C8  UNL     1       7.228   0.677   0.555  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.013   1.791  -0.268  1.00  0.00           O  
HETATM   11  S1  UNL     1       7.602   3.168   0.487  1.00  0.00           S  
HETATM   12  O3  UNL     1       6.771   3.570   1.668  1.00  0.00           O  
HETATM   13  O4  UNL     1       9.028   2.969   0.938  1.00  0.00           O  
HETATM   14  O5  UNL     1       7.627   4.395  -0.670  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.951  -0.129  -0.235  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.474   0.462   1.086  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.949   0.930   0.767  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.111   0.605  -0.643  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.465   0.465  -1.243  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.237  -0.668  -0.705  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.475  -1.692   0.068  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.018  -1.716   0.023  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.574  -2.966  -0.498  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.279  -0.692  -0.762  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.266  -1.177  -2.190  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.527  -0.313  -0.011  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.308  -1.628   0.125  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.482   0.324   1.299  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.926   0.360   1.827  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.832   1.145   0.939  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.752   2.535   1.176  1.00  0.00           O  
HETATM   32  C24 UNL     1      -6.715   0.812  -0.517  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.311   0.541  -0.969  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.600   1.847  -1.121  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.141   1.790  -1.338  1.00  0.00           C  
HETATM   36  O8  UNL     1      -2.545   2.745  -0.471  1.00  0.00           O  
HETATM   37  H1  UNL     1       3.332  -2.127   1.200  1.00  0.00           H  
HETATM   38  H2  UNL     1       1.977  -2.956   0.462  1.00  0.00           H  
HETATM   39  H3  UNL     1       1.751  -1.791   1.886  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.855  -0.061   0.509  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.632  -1.993  -1.846  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.990  -0.184  -1.900  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.605  -2.387  -0.535  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.910  -1.580  -2.068  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.779   0.008   0.590  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.157   0.596  -1.094  1.00  0.00           H  
HETATM   47  H11 UNL     1       7.194  -0.693  -1.146  1.00  0.00           H  
HETATM   48  H12 UNL     1       6.417  -2.650   0.241  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.423  -1.568   1.702  1.00  0.00           H  
HETATM   50  H14 UNL     1       8.585  -1.377   1.639  1.00  0.00           H  
HETATM   51  H15 UNL     1       8.310   0.572   0.759  1.00  0.00           H  
HETATM   52  H16 UNL     1       6.622   0.808   1.451  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.769   4.872  -0.692  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.178   0.789  -0.865  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.505  -0.217   1.928  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.155   1.307   1.323  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.599   0.430   1.493  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.955   2.004   1.041  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.550   1.339  -1.257  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.198   0.229  -2.329  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.657  -1.242  -1.602  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.807  -1.595   1.148  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.865  -2.739  -0.152  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.566  -1.714   1.061  1.00  0.00           H  
HETATM   65  H29 UNL     1      -1.265  -3.652  -0.331  1.00  0.00           H  
HETATM   66  H30 UNL     1       0.103  -0.467  -2.921  1.00  0.00           H  
HETATM   67  H31 UNL     1      -1.308  -1.567  -2.406  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.296  -2.158  -2.165  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.018  -2.157   1.043  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.386  -1.476   0.090  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.049  -2.272  -0.762  1.00  0.00           H  
HETATM   72  H36 UNL     1      -4.085   1.362   1.326  1.00  0.00           H  
HETATM   73  H37 UNL     1      -3.927  -0.210   2.103  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.287  -0.667   1.961  1.00  0.00           H  
HETATM   75  H39 UNL     1      -5.902   0.833   2.823  1.00  0.00           H  
HETATM   76  H40 UNL     1      -7.884   0.878   1.242  1.00  0.00           H  
HETATM   77  H41 UNL     1      -7.280   2.978   0.465  1.00  0.00           H  
HETATM   78  H42 UNL     1      -7.429   0.013  -0.836  1.00  0.00           H  
HETATM   79  H43 UNL     1      -7.058   1.728  -1.082  1.00  0.00           H  
HETATM   80  H44 UNL     1      -5.363   0.059  -1.969  1.00  0.00           H  
HETATM   81  H45 UNL     1      -5.166   2.401  -1.934  1.00  0.00           H  
HETATM   82  H46 UNL     1      -4.867   2.454  -0.203  1.00  0.00           H  
HETATM   83  H47 UNL     1      -2.964   2.302  -2.341  1.00  0.00           H  
HETATM   84  H48 UNL     1      -3.207   3.235   0.041  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   15   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7    9   47
CONECT    7    8   48   49
CONECT    8   50
CONECT    9   10   51   52
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   53
CONECT   15   16   24   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   24   59
CONECT   19   20   35   60
CONECT   20   21   26   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25
CONECT   25   66   67   68
CONECT   26   27   28   33
CONECT   27   69   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   32   76
CONECT   31   77
CONECT   32   33   78   79
CONECT   33   34   80
CONECT   34   35   81   82
CONECT   35   36   83
CONECT   36   84
END

HMDB0006888
     RDKit          3D
5b-Cyprinol sulfate
 84 87  0  0  0  0  0  0  0  0999 V2000
    2.2405   -1.9912    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -0.8288   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.1103   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -1.4059   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.2918   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -0.5482   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -1.7298    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2427   -1.9429    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    0.6774    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    1.7913   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    3.1680    0.4871 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7708    3.5699    1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0276    2.9687    0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270    4.3954   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.1295   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.4625    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.9302    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    0.6048   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.4647   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -0.6680   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.6923    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -1.7163    0.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5736   -2.9660   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.6923   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2660   -1.1775   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -0.3126   -0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3083   -1.6277    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.3238    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260    0.3603    1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8318    1.1453    0.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7521    2.5353    1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    0.8116   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    0.5410   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    1.8473   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.7898   -1.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5447    2.7447   -0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -2.1269    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -2.9556    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -1.7909    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.0611    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.9927   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.1841   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -2.3873   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -1.5796   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    0.0077    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.5960   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939   -0.6926   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -2.6495    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -1.5676    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -1.3768    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    0.5723    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    0.8076    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686    4.8721   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.7893   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.2174    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    1.3074    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.4303    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.0037    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    1.3392   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    0.2292   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -1.2417   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.5955    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -2.7387   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.7143    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -3.6525   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.4669   -2.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.5666   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -2.1576   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -2.1566    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856   -1.4758    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -2.2720   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    1.3620    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.2096    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872   -0.6666    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021    0.8330    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8841    0.8779    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796    2.9777    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4295    0.0127   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    1.7277   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.0589   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664    2.4006   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    2.4539   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    2.3020   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    3.2346    0.0412 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
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  6
 20 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 24 15  1  0
 33 26  1  0
 24 18  1  0
 35 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  1
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  6
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5b-Cyprinol sulfuric acid	Generator
5b-Cyprinol sulphate	Generator
5b-Cyprinol sulphuric acid	Generator
5b-Cyprinosulfate	HMDB
5b-Cyprinosulphate	HMDB
5beta-Cyprinol sulfate	HMDB
5beta-Cyprinol sulphate	HMDB
5beta-Cyprinolsulfate	HMDB
5beta-Cyprinolsulphate	HMDB

Chemical Formula

C₂₇H₄₈O₈S

Average Molecular Weight

532.73

Monoisotopic Molecular Weight

532.306989202

IUPAC Name

(3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxy)sulfonic acid

Traditional Name

3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCCC(CO)COS(O)(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C

InChI Identifier

InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24-,25?,26+,27-/m1/s1

InChI Key

KAOLEMQCYWHOJQ-UQACNIHJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four 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

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

26-hydroxysteroid
Tetrahydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
7-hydroxysteroid
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006888)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0006888)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006888)

Source

Endogenous

Endogenous (HMDB: HMDB0006888)

Animal

Animal (HMDB: HMDB0006888)

Exogenous

Food

Food (HMDB: HMDB0006888)

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: HMDB0006888)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0006888)

Biochemical pathway

Disease pathway

Congenital Bile Acid Synthesis Defect Type II (HMDB: HMDB0006888)
27-Hydroxylase Deficiency (PathBank: SMP0120652)
Cerebrotendinous Xanthomatosis (CTX) (PathBank: SMP0120683)
Familial Hypercholanemia (FHCA) (PathBank: SMP0120697)
Zellweger Syndrome (PathBank: SMP0120715)
Congenital Bile Acid Synthesis Defect Type II (PathBank: SMP0120687)
Congenital Bile Acid Synthesis Defect Type III (PathBank: SMP0120688)

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0006888)
Bile Acid Biosynthesis (PathBank: SMP0087329)

Lipid metabolism pathway (HMDB: HMDB0006888)

Cellular process

Cell signaling (HMDB: HMDB0006888)

Biochemical process

Lipid transport (HMDB: HMDB0006888)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0006888)

Molecular messenger

Signaling molecule (HMDB: HMDB0006888)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006888)

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	0.056 g/L	ALOGPS
logP	0.77	ALOGPS
logP	0.63	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.55 m³·mol⁻¹	ChemAxon
Polarizability	59.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	222.782	31661259
DarkChem	[M-H]-	218.185	31661259
DeepCCS	[M-2H]-	250.24	30932474
DeepCCS	[M+Na]+	225.121	30932474
AllCCS	[M+H]+	224.6	32859911
AllCCS	[M+H-H2O]+	223.3	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.1	32859911
AllCCS	[M-H]-	218.1	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	224.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5b-Cyprinol sulfate	CC(CCCC(CO)COS(O)(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C	4825.6	Standard polar	33892256
5b-Cyprinol sulfate	CC(CCCC(CO)COS(O)(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C	3609.4	Standard non polar	33892256
5b-Cyprinol sulfate	CC(CCCC(CO)COS(O)(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C	4544.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5b-Cyprinol sulfate,1TMS,isomer #1	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4541.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TMS,isomer #2	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4460.7	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TMS,isomer #3	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4499.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TMS,isomer #4	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4455.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TMS,isomer #5	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4517.2	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #1	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4426.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #10	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4398.1	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #2	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4498.4	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #3	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4424.1	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #4	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4502.7	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #5	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4351.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #6	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4409.3	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #7	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4394.4	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #8	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4392.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TMS,isomer #9	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4457.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #1	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4317.6	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #10	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4273.3	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #2	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4272.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #3	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4334.6	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #4	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4328.2	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #5	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4409.0	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #6	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4325.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #7	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4252.0	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #8	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4240.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TMS,isomer #9	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4293.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,4TMS,isomer #1	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4158.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,4TMS,isomer #2	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O	4193.1	Semi standard non polar	33892256
5b-Cyprinol sulfate,4TMS,isomer #3	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C	4166.6	Semi standard non polar	33892256
5b-Cyprinol sulfate,4TMS,isomer #4	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4203.1	Semi standard non polar	33892256
5b-Cyprinol sulfate,4TMS,isomer #5	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4130.2	Semi standard non polar	33892256
5b-Cyprinol sulfate,5TMS,isomer #1	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4082.3	Semi standard non polar	33892256
5b-Cyprinol sulfate,5TMS,isomer #1	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4783.4	Standard non polar	33892256
5b-Cyprinol sulfate,5TMS,isomer #1	CC(CCCC(CO[Si](C)(C)C)COS(=O)(=O)O[Si](C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)CC1C[C@H]3O[Si](C)(C)C	4492.7	Standard polar	33892256
5b-Cyprinol sulfate,1TBDMS,isomer #1	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4761.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TBDMS,isomer #2	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4685.1	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TBDMS,isomer #3	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	4722.6	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TBDMS,isomer #4	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4677.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,1TBDMS,isomer #5	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4711.6	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #1	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4886.3	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #10	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4837.2	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #2	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	4959.6	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #3	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4881.9	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #4	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	4948.6	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #5	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4808.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #6	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4863.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #7	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4822.7	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #8	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	4842.9	Semi standard non polar	33892256
5b-Cyprinol sulfate,2TBDMS,isomer #9	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	4894.7	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #1	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	5007.0	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #10	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	4951.7	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #2	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4972.4	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #3	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O	5023.4	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #4	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	5014.9	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #5	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O	5082.2	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #6	CC(CCCC(CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4993.9	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #7	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4940.5	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #8	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4913.8	Semi standard non polar	33892256
5b-Cyprinol sulfate,3TBDMS,isomer #9	CC(CCCC(CO)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC1C[C@H]3O[Si](C)(C)C(C)(C)C	4955.1	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-Cyprinol sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-029i-0605690000-44926b892b4e13e9249c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1411439000-e7f0ffdef09b39c6a2ea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5b-Cyprinol sulfate GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-13	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-Cyprinol sulfate 10V, Positive-QTOF	splash10-00kb-0000970000-f15f83c9b0d64d0f1fdc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 20V, Positive-QTOF	splash10-014j-0001910000-f7976f7a4ce98042c0c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 40V, Positive-QTOF	splash10-0zg1-0106900000-b1876cb2e88656174442	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 10V, Negative-QTOF	splash10-01q9-0000290000-6d88f15692a49251096f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 20V, Negative-QTOF	splash10-0f89-1000930000-361a1e6cf1038a0cb89e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 40V, Negative-QTOF	splash10-0f8d-9102810000-e80240d64990a2ca3b01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 10V, Negative-QTOF	splash10-001i-0000090000-2298ab02a1ed5709ddc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 20V, Negative-QTOF	splash10-001i-2000290000-0fc4f76b2a3c06f03b62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 40V, Negative-QTOF	splash10-001j-9103120000-16fc582b17a46701d474	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 10V, Positive-QTOF	splash10-00lr-0000940000-030c096bc86987b8102d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 20V, Positive-QTOF	splash10-0ldj-0418900000-ff0b214f96f890c9ed70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5b-Cyprinol sulfate 40V, Positive-QTOF	splash10-004i-2922100000-cbe0b8a0e0806d0dc466	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Primary bile acid biosynthesis	Not Available
Congenital Bile Acid Synthesis Defect Type II		Not Available
Congenital Bile Acid Synthesis Defect Type III		Not Available
Familial Hypercholanemia (FHCA)		Not Available
Zellweger Syndrome		Not Available

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

FDB024135

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05468

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477904

PDB ID

Not Available

ChEBI ID

2149

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. [PubMed:11316487 ]
Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. Epub 2005 Jul 21. [PubMed:16037564 ]
Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. [PubMed:12576301 ]
Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]

Showing metabocard for 5b-Cyprinol sulfate (HMDB0006888)

MOL for HMDB0006888 (5b-Cyprinol sulfate)

3D MOL for HMDB0006888 (5b-Cyprinol sulfate)

3D SDF for HMDB0006888 (5b-Cyprinol sulfate)

3D-SDF for HMDB0006888 (5b-Cyprinol sulfate)

PDB for HMDB0006888 (5b-Cyprinol sulfate)

3D PDB for HMDB0006888 (5b-Cyprinol sulfate)

SMILES for HMDB0006888 (5b-Cyprinol sulfate)

INCHI for HMDB0006888 (5b-Cyprinol sulfate)

Structure for HMDB0006888 (5b-Cyprinol sulfate)

3D Structure for HMDB0006888 (5b-Cyprinol sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra