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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (8) Show 9 proteins XML

enzymes (1)transporters (8) Show 9 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:34:13 UTC

HMDB ID

HMDB0000415

Secondary Accession Numbers

HMDB00415

Metabolite Identification

Common Name

3a,6b,7b-Trihydroxy-5b-cholanoic acid

Description

3a,6b,7b-Trihydroxy-5b-cholanoic acid, also known as beta-muricholic acid, is a bile acid. 3a,6b,7b-Trihydroxy-5b-cholanoic acid belongs to the class of compounds known muricholic acids in which the hydroxy groups at positions 6 and 7 both have a beta configuration. It is also classified as a 6beta-hydroxy steroid, a 7beta-hydroxy steroid, a steroid acid and a bile acid. Muricholic acids are a group of bile acids that are particularly abundant in mice, which gives them their name. Muricholic acids are also found at low concentrations in other mammalian species, including humans (PMID: 12543708 ). Muricholic acids differ from the primary bile acids found in humans (which are cholic acid and chenodeoxycholic acid) by having a hydroxyl group in the beta-conformation at the 6-position. The orientation of the hydroxyl group at the 7 position defines alpha- or beta-muricholic acid. Muricholic acids are detectable at low concentrations in human urine (PMIDL 1629271). The enzyme responsible for the 6-hydroxylation reactions forming muricholates in rodents is the cytochrome P450 Cyp2c70. This produces alpha-muricholic acid from chenodeoxycholic acid, and beta-muricholic acid from ursodeoxycholic acid. Bile acids, such as muricholic acid, 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, 6, 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

3a,6b,7b-Trihydroxy-5b-cholanoic acid.mol
  Mrv1652305261923592D          

 33 36  0  0  0  0            999 V2000
   -2.4539   -2.1276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3105   -2.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4040   -2.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4040   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9030   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1580    0.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5746    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3105   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0250   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -3.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4040   -0.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.7151    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  7 27  1  1  0  0  0
  6 28  1  1  0  0  0
  1 29  1  6  0  0  0
  5 30  1  1  0  0  0
 22 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END

HMDB0000415
     RDKit          3D
3a,6b,7b-Trihydroxy-5b-cholanoic acid
 69 72  0  0  0  0  0  0  0  0999 V2000
    3.9889    1.5344    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.2288    0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8972   -0.0777   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.1221   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    1.1031   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    2.2284   -0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    1.0768    0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0316   -0.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5716   -1.3663   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.8122   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.6502   -0.7091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9970   -0.9524   -0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6071    0.3742    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7704    1.1730    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.0546    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.1290    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4767   -1.1893    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    0.0961    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8510   -0.6767    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661    1.3988    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    2.0177   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    1.1224   -0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9939    1.5366   -1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -0.3275   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.7023   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0718   -0.7781   -1.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8914   -1.6502   -2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -1.4851   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0451   -2.8440   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    2.4124    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.5343    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6645   -1.0694   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4315    1.7088    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.7627   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -2.0671   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8089   -1.9709   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3845    0.1601   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0243    1.0780    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 16  8  1  0
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 29 69  1  0
M  END

3a,6b,7b-Trihydroxy-5b-cholanoic acid.mol
  Mrv1652305261923592D          

 33 36  0  0  0  0            999 V2000
   -2.4539   -2.1276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4040   -1.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1184   -0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3880   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5746    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1184    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
  7 27  1  1  0  0  0
  6 28  1  1  0  0  0
  1 29  1  6  0  0  0
  5 30  1  1  0  0  0
 22 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000415

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1

> <INCHI_KEY>
DKPMWHFRUGMUKF-CRKPLTDNSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30854325573165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.716355646666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.6233491959118

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595941876165357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.69104497552095

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
110.55829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000415
     RDKit          3D
3a,6b,7b-Trihydroxy-5b-cholanoic acid
 69 72  0  0  0  0  0  0  0  0999 V2000
    3.9889    1.5344    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.2288    0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8972   -0.0777   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.1221   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    1.1031   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    2.2284   -0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    1.0768    0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0316   -0.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5716   -1.3663   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.8122   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.6502   -0.7091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9970   -0.9524   -0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6071    0.3742    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7704    1.1730    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.0546    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.1290    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4767   -1.1893    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    0.0961    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8510   -0.6767    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661    1.3988    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    2.0177   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    1.1224   -0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9939    1.5366   -1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -0.3275   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.7023   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0718   -0.7781   -1.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8914   -1.6502   -2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -1.4851   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0451   -2.8440   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    2.4124    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.5343    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.7376    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.5757    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.6453   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -1.0694   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998   -0.9931    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -0.4304   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    1.7088    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.7627   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -2.0671   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -1.2839   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.9709   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -2.7756   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    0.1601   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.6703    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.9465   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.0046    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.2627    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.9657    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.0780    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.8970    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.1981    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -1.1771    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -0.1606    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -0.9624    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.6374    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    1.1847    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.1294    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    2.2751   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    2.9845    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    1.3344    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    2.4799   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -0.8011   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841   -0.8474    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -1.7766    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    0.1667   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -1.2203   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -1.4978   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -2.9744   -0.1725 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  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 13 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16  8  1  0
 25 18  1  0
 16 11  1  0
 28 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  6
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  6
 12 45  1  1
 13 46  1  6
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  6
 27 67  1  0
 28 68  1  6
 29 69  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3a,6b,7b-Trihydroxy-5b-cholanoic acid.mol         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.581  -3.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.581  -2.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.247  -1.662   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.247  -4.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.913  -3.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.580  -4.742   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.754  -3.972   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.754  -2.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.088  -1.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.552  -2.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.458  -0.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.552   0.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.028   1.819   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.939   2.908   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.338   4.395   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.825   4.794   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.535   2.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.088  -0.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.088   1.418   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.754   0.648   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.580  -0.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.580  -1.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.913  -2.432   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.913  -0.892   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.224   6.282   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.914   3.705   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.088  -4.742   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.580  -6.282   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.914  -4.742   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -1.913  -5.512   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.580  -3.202   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.754  -0.892   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.088  -3.202   0.000  0.00  0.00           H+0
CONECT    1    2    4   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2   23                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   23   30                                             
CONECT    6    5    7   28                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   22   32                                             
CONECT    9    8   10   18   33                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   25   26                                                  
CONECT   17   13                                                            
CONECT   18   12    9   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   23   31                                             
CONECT   23   22    3    5   24                                             
CONECT   24   23                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27    7                                                            
CONECT   28    6                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31   22                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0000415
HETATM    1  C1  UNL     1       3.989   1.534   0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.856   0.229   0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.897  -0.078  -0.764  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.317  -0.122  -0.419  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.020   1.103  -0.025  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.540   2.228  -0.230  1.00  0.00           O  
HETATM    7  O2  UNL     1       8.269   1.077   0.602  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.534   0.032  -0.460  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.572  -1.366  -1.120  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.133  -1.812  -1.231  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.373  -0.650  -0.709  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.997  -0.952  -0.240  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.607   0.374   0.144  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.770   1.173   1.061  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.702   1.055   0.986  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.318  -0.129   0.376  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.477  -1.189   1.449  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.979   0.096   0.731  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.851  -0.677   2.032  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.666   1.399   1.089  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.350   2.018  -0.091  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.487   1.122  -0.484  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.994   1.537  -1.729  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.188  -0.328  -0.409  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.754  -0.702  -0.272  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.072  -0.778  -1.634  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.891  -1.650  -2.392  1.00  0.00           O  
HETATM   28  C24 UNL     1      -1.772  -1.485  -1.444  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.045  -2.844  -1.172  1.00  0.00           O  
HETATM   30  H1  UNL     1       3.946   2.412   0.250  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.873   1.534   1.619  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.161   1.738   1.661  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.947  -0.576   1.034  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.821   0.645  -1.651  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.665  -1.069  -1.282  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.600  -0.993   0.240  1.00  0.00           H  
HETATM   37  H8  UNL     1       6.845  -0.430  -1.392  1.00  0.00           H  
HETATM   38  H9  UNL     1       8.431   1.709   1.373  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.381   0.763  -1.243  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.097  -2.067  -0.479  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.935  -1.284  -2.165  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.809  -1.971  -2.297  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.921  -2.776  -0.733  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.385   0.160  -1.496  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.955  -1.670   0.578  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.750   0.947  -0.798  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.191   1.005   2.100  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.027   2.263   0.887  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.141   1.966   0.481  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.024   1.078   2.077  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.276  -0.897   2.157  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.636  -2.198   1.072  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.537  -1.177   2.044  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.308  -0.161   2.894  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.832  -0.962   2.278  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.438  -1.637   1.931  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.474   1.185   1.842  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.997   2.129   1.536  1.00  0.00           H  
HETATM   59  H30 UNL     1      -3.671   2.275  -0.926  1.00  0.00           H  
HETATM   60  H31 UNL     1      -4.791   2.984   0.255  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.323   1.334   0.247  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.734   2.480  -1.890  1.00  0.00           H  
HETATM   63  H34 UNL     1      -5.563  -0.801  -1.363  1.00  0.00           H  
HETATM   64  H35 UNL     1      -5.784  -0.847   0.395  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.739  -1.777   0.090  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.035   0.167  -2.163  1.00  0.00           H  
HETATM   67  H38 UNL     1      -4.158  -1.220  -3.260  1.00  0.00           H  
HETATM   68  H39 UNL     1      -1.165  -1.498  -2.370  1.00  0.00           H  
HETATM   69  H40 UNL     1      -2.070  -2.974  -0.173  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    8   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    6    7
CONECT    7   38
CONECT    8    9   16   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   16   44
CONECT   12   13   28   45
CONECT   13   14   18   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17
CONECT   17   51   52   53
CONECT   18   19   20   25
CONECT   19   54   55   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   23   62
CONECT   24   25   63   64
CONECT   25   26   65
CONECT   26   27   28   66
CONECT   27   67
CONECT   28   29   68
CONECT   29   69
END

HMDB0000415
     RDKit          3D
3a,6b,7b-Trihydroxy-5b-cholanoic acid
 69 72  0  0  0  0  0  0  0  0999 V2000
    3.9889    1.5344    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.2288    0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8972   -0.0777   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.1221   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    1.1031   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    2.2284   -0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    1.0768    0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0316   -0.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5716   -1.3663   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -1.8122   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.6502   -0.7091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9970   -0.9524   -0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6071    0.3742    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7704    1.1730    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.0546    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.1290    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4767   -1.1893    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    0.0961    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8510   -0.6767    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661    1.3988    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    2.0177   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    1.1224   -0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9939    1.5366   -1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -0.3275   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.7023   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0718   -0.7781   -1.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8914   -1.6502   -2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -1.4851   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0451   -2.8440   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    2.4124    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.5343    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.7376    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.5757    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.6453   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -1.0694   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998   -0.9931    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -0.4304   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    1.7088    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.7627   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -2.0671   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -1.2839   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.9709   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -2.7756   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    0.1601   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.6703    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.9465   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.0046    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.2627    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.9657    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.0780    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.8970    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.1981    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -1.1771    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -0.1606    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -0.9624    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.6374    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    1.1847    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.1294    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    2.2751   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    2.9845    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    1.3344    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    2.4799   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631   -0.8011   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841   -0.8474    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -1.7766    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    0.1667   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -1.2203   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -1.4978   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700   -2.9744   -0.1725 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  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 13 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16  8  1  0
 25 18  1  0
 16 11  1  0
 28 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  6
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  6
 12 45  1  1
 13 46  1  6
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  6
 27 67  1  0
 28 68  1  6
 29 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3alpha,5beta,6beta,7beta)-3,6,7-Trihydroxycholan-24-Oic acid	ChEBI
3,6,7-Trihydroxy-5beta-cholan-24-Oic acid	ChEBI
5beta-Cholanic acid-3alpha,6beta,7beta-triol	ChEBI
beta-MCA	ChEBI
beta-Muricholic acid	Kegg
3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-Oic acid	Kegg
(3a,5b,6b,7b)-3,6,7-Trihydroxycholan-24-Oate	Generator
(3a,5b,6b,7b)-3,6,7-Trihydroxycholan-24-Oic acid	Generator
(3alpha,5beta,6beta,7beta)-3,6,7-Trihydroxycholan-24-Oate	Generator
(3Α,5β,6β,7β)-3,6,7-trihydroxycholan-24-Oate	Generator
(3Α,5β,6β,7β)-3,6,7-trihydroxycholan-24-Oic acid	Generator
3,6,7-Trihydroxy-5b-cholan-24-Oate	Generator
3,6,7-Trihydroxy-5b-cholan-24-Oic acid	Generator
3,6,7-Trihydroxy-5beta-cholan-24-Oate	Generator
3,6,7-Trihydroxy-5β-cholan-24-Oate	Generator
3,6,7-Trihydroxy-5β-cholan-24-Oic acid	Generator
5b-Cholanate-3a,6b,7b-triol	Generator
5b-Cholanic acid-3a,6b,7b-triol	Generator
5beta-Cholanate-3alpha,6beta,7beta-triol	Generator
5Β-cholanate-3α,6β,7β-triol	Generator
5Β-cholanic acid-3α,6β,7β-triol	Generator
b-MCA	Generator
Β-mca	Generator
b-Muricholate	Generator
b-Muricholic acid	Generator
beta-Muricholate	Generator
Β-muricholate	Generator
Β-muricholic acid	Generator
3a,6b,7b-Trihydroxy-5b-cholan-24-Oate	Generator
3a,6b,7b-Trihydroxy-5b-cholan-24-Oic acid	Generator
3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-Oate	Generator
3Α,6β,7β-trihydroxy-5β-cholan-24-Oate	Generator
3Α,6β,7β-trihydroxy-5β-cholan-24-Oic acid	Generator
3a,6b,7b-Trihydroxy-5b-cholanoate	Generator
3a,6b,7b-Trihydroxy-5b-cholanate	HMDB
3a,6b,7b-Trihydroxy-5b-cholanic acid	HMDB
3 alpha,6 alpha,7 beta-Trihydroxy-5 beta-cholanoic acid	HMDB
3,6,7-Trihydroxy-5-cholanoic acid	HMDB
alpha-Muricholic acid	HMDB
Hyocholic acid	HMDB
Muricholic acid	HMDB
Muricholic acid, (3alpha,5alpha,6alpha,7alpha)-isomer	HMDB
Muricholic acid, (3alpha,5beta,6alpha,7alpha)-isomer	HMDB
Muricholic acid, (3alpha,5beta,6alpha,7beta)-isomer	HMDB
Muricholic acid, (3alpha,5beta,6beta,7alpha)-isomer	HMDB
Muricholic acid, (3alpha,5beta,6beta,7beta)-isomer	HMDB
Muricholic acid, sodium salt	HMDB
Omega-muricholic acid	HMDB
Trihydroxy-5 alpha-cholanoic acid	HMDB

Chemical Formula

C₂₄H₄₀O₅

Average Molecular Weight

408.5714

Monoisotopic Molecular Weight

408.28757439

IUPAC Name

(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

Traditional Name

(4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

CAS Registry Number

2393-59-1

SMILES

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

InChI Identifier

InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1

InChI Key

DKPMWHFRUGMUKF-CRKPLTDNSA-N

Chemical Taxonomy

Description

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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
6-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bile acid (CHEBI:81298 )
C24 bile acids, alcohols, and derivatives (LMST04010067 )

Ontology

Not Available

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	203.019	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001889

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.069 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.56 m³·mol⁻¹	ChemAxon
Polarizability	47.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	203.272	32859911
AllCCS	[M-H]-	201.036	32859911
DeepCCS	[M-2H]-	230.935	30932474
DeepCCS	[M+Na]+	204.808	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	201.3	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	201.0	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	204.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3a,6b,7b-Trihydroxy-5b-cholanoic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C	3746.2	Standard polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C	3502.6	Standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C	3627.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O	3405.9	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C	3355.8	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O	3361.8	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O	3431.5	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O	3381.3	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O	3310.4	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C	3308.0	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C	3309.3	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	3282.7	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O	3319.8	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O	3304.1	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C	3299.1	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	3275.9	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	3299.0	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	3314.0	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O	3673.9	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C	3574.1	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O	3584.0	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,1TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O	3653.3	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O	3863.3	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O	3773.1	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C	3754.0	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C	3733.5	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C	3703.1	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,2TBDMS,isomer #6	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O	3758.7	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O	3949.2	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O)[C@@H]3O[Si](C)(C)C(C)(C)C	3932.5	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C	3895.8	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,3TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C	3911.7	Semi standard non polar	33892256
3a,6b,7b-Trihydroxy-5b-cholanoic acid,4TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C	4116.0	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 - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0329000000-fed34af3d93baa3f7367	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1010029000-e5824ce563bff12a309c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	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 - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 10V, Positive-QTOF	splash10-006x-0009100000-aeaf5bcdde74fe1ddf76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 20V, Positive-QTOF	splash10-00dm-0009000000-4af1ebd01d1d670d4f42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 40V, Positive-QTOF	splash10-003u-2209000000-454d741b691e592d251a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 10V, Negative-QTOF	splash10-0a4i-0007900000-e501198616f74730538f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 20V, Negative-QTOF	splash10-052r-1009300000-9efc23876fa89e243bc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 40V, Negative-QTOF	splash10-0a4l-9007000000-e5bd870e3f9870c89a14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 10V, Positive-QTOF	splash10-0ab9-0009600000-56beda528763ce5ae6df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 20V, Positive-QTOF	splash10-059j-3449200000-98d256091462f2bbd882	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 40V, Positive-QTOF	splash10-052u-4951000000-c203ad5efbf5e653aa09	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 10V, Negative-QTOF	splash10-0a4i-0001900000-68e3200734e1d0985f37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 20V, Negative-QTOF	splash10-0a4r-0009800000-a11781ffcf06d8bb288c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3a,6b,7b-Trihydroxy-5b-cholanoic acid 40V, Negative-QTOF	splash10-0a4j-3009300000-d354f18e540a94d7dfe1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Gall Bladder
Intestine
Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022031

KNApSAcK ID

Not Available

Chemspider ID

4446941

KEGG Compound ID

C17726

BioCyc ID

CPD-16583

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5404

PubChem Compound

5283853

PDB ID

Not Available

ChEBI ID

81298

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hsia, S. L.; Matschiner, John T.; Mahowald, Theodore A.; Elliott, Wm. H.; Doisy, E. A., Jr.; Thayer, Sidney A.; Doisy, Edward A. Bile acids. VII. Structure of acid I. Journal of Biological Chemistry (1958), 230 573-80.

Material Safety Data Sheet (MSDS)

Not Available

General References

Sacquet E, Parquet M, Riottot M, Raizman A, Nordlinger B, Infante R: Metabolism of beta-muricholic acid in man. Steroids. 1985 May;45(5):411-26. [PubMed:3834660 ]
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 ]
Russell DW: The enzymes, regulation, and genetics of bile acid synthesis. Annu Rev Biochem. 2003;72:137-74. doi: 10.1146/annurev.biochem.72.121801.161712. Epub 2003 Jan 16. [PubMed:12543708 ]

Enzymes

Enzyme Details

1. Gastrotropin

General function:: Involved in binding
Specific function:: Ileal protein which stimulates gastric acid and pepsinogen secretion. Seems to be able to bind to bile salts and bilirubins. Isoform 2 is essential for the survival of colon cancer cells to bile acid-induced apoptosis
Gene Name:: FABP6
Uniprot ID:: P51161
Molecular weight:: 14371.2

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Transporters

Enzyme Details

1. Solute carrier organic anion transporter family member 1B3

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as 17-beta-glucuronosyl estradiol, taurocholate, triiodothyronine (T3), leukotriene C4, dehydroepiandrosterone sulfate (DHEAS), methotrexate and sulfobromophthalein (BSP)
Gene Name:: SLCO1B3
Uniprot ID:: Q9NPD5
Molecular weight:: 77402.2

Enzyme Details

2. Solute carrier organic anion transporter family member 1B1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:: SLCO1B1
Uniprot ID:: Q9Y6L6
Molecular weight:: 76448.0

References

Michalski C, Cui Y, Nies AT, Nuessler AK, Neuhaus P, Zanger UM, Klein K, Eichelbaum M, Keppler D, Konig J: A naturally occurring mutation in the SLC21A6 gene causing impaired membrane localization of the hepatocyte uptake transporter. J Biol Chem. 2002 Nov 8;277(45):43058-63. Epub 2002 Aug 23. [PubMed:12196548 ]

Enzyme Details

3. Canalicular multispecific organic anion transporter 2

General function:: Involved in ATP binding
Specific function:: May act as an inducible transporter in the biliary and intestinal excretion of organic anions. Acts as an alternative route for the export of bile acids and glucuronides from cholestatic hepatocytes
Gene Name:: ABCC3
Uniprot ID:: O15438
Molecular weight:: 169341.1

Enzyme Details

4. Bile salt export pump

General function:: Involved in ATP binding
Specific function:: Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:: ABCB11
Uniprot ID:: O95342
Molecular weight:: 146405.8

Enzyme Details

5. Ileal sodium/bile acid cotransporter

General function:: Involved in bile acid:sodium symporter activity
Specific function:: Plays a critical role in the sodium-dependent reabsorption of bile acids from the lumen of the small intestine. Plays a key role in cholesterol metabolism
Gene Name:: SLC10A2
Uniprot ID:: Q12908
Molecular weight:: 37697.4

References

Kramer W, Girbig F, Glombik H, Corsiero D, Stengelin S, Weyland C: Identification of a ligand-binding site in the Na+/bile acid cotransporting protein from rabbit ileum. J Biol Chem. 2001 Sep 21;276(38):36020-7. Epub 2001 Jul 10. [PubMed:11447228 ]

Enzyme Details

6. Sodium/bile acid cotransporter

General function:: Involved in bile acid:sodium symporter activity
Specific function:: The hepatic sodium/bile acid uptake system exhibits broad substrate specificity and transports various non-bile acid organic compounds as well. It is strictly dependent on the extracellular presence of sodium.
Gene Name:: SLC10A1
Uniprot ID:: Q14973
Molecular weight:: 38118.64

Enzyme Details

7. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

Enzyme Details

8. Solute carrier organic anion transporter family member 4A1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as the thyroid hormones T3 (triiodo-L-thyronine), T4 (thyroxine) and rT3, and of estrone-3-sulfate and taurocholate
Gene Name:: SLCO4A1
Uniprot ID:: Q96BD0
Molecular weight:: 77192.5

Showing metabocard for 3a,6b,7b-Trihydroxy-5b-cholanoic acid (HMDB0000415)

MOL for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

3D MOL for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

3D SDF for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

3D-SDF for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

PDB for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

3D PDB for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

SMILES for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

INCHI for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

Structure for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

3D Structure for HMDB0000415 (3a,6b,7b-Trihydroxy-5b-cholanoic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

Transporters

References

References