| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2020-03-26 13:17:05 UTC |
|---|
| Update Date | 2020-04-22 20:21:30 UTC |
|---|
| BMDB ID | BMDB0109594 |
|---|
| Secondary Accession Numbers | None |
|---|
| Metabolite Identification |
|---|
| Common Name | 3beta,7alpha-Dihydroxy-5-cholestenoate |
|---|
| Description | 3beta,7alpha-Dihydroxy-5-cholestenoate, also known as 3b,7a-dihydroxy-5-cholesten-26-Oic acid, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 3beta,7alpha-Dihydroxy-5-cholestenoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 3beta,7alpha-Dihydroxy-5-cholestenoate is a potentially toxic compound. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 3beta,7alpha-Dihydroxy-5-cholesten-26-Oic acid | Kegg | | 3b,7a-Dihydroxy-5-cholesten-26-Oate | Generator | | 3b,7a-Dihydroxy-5-cholesten-26-Oic acid | Generator | | 3beta,7alpha-Dihydroxy-5-cholesten-26-Oate | Generator | | 3Β,7α-dihydroxy-5-cholesten-26-Oate | Generator | | 3Β,7α-dihydroxy-5-cholesten-26-Oic acid | Generator | | 3b,7a-Dihydroxy-5-cholestenoate | Generator | | 3b,7a-Dihydroxy-5-cholestenoic acid | Generator | | 3beta,7alpha-Dihydroxy-5-cholestenoic acid | Generator | | 3Β,7α-dihydroxy-5-cholestenoate | Generator | | 3Β,7α-dihydroxy-5-cholestenoic acid | Generator | | 3,7-Dihydroxy-5-cholestenoic acid | HMDB | | 3 beta,7 alpha-Dihydroxy-5-cholesten-26-Oic acid | HMDB |
|
|---|
| Chemical Formula | C27H44O4 |
|---|
| Average Molecular Weight | 432.645 |
|---|
| Monoisotopic Molecular Weight | 432.323959897 |
|---|
| IUPAC Name | (6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid |
|---|
| Traditional Name | (6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O |
|---|
| InChI Identifier | InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 |
|---|
| InChI Key | GYJSAWZGYQXRBS-GRJZKGIBSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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 | Dihydroxy bile acids, alcohols and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- Steroid acid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- 7-hydroxysteroid
- 3-beta-hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- Hydroxysteroid
- Delta-5-steroid
- Medium-chain fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Status | Expected but not Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental 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 |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
