Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 18:45:38 UTC |
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Update Date | 2016-11-09 01:17:33 UTC |
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Accession Number | CHEM022658 |
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Identification |
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Common Name | Cholestane-3,7,12,25-tetrol-3-glucuronide |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(3alpha,5beta,7alpha,12alpha)-7,12,25-Trihydroxycholestan-3-yl-beta-D-glucopyranosiduronic acid | HMDB | (3alpha,5beta,7alpha,12alpha)-7,12,25-Trihydroxycholestan-3-yl-beta-delta-glucopyranosiduronic acid | HMDB | 5beta-Cholestane 3alpha,7alpha,12alpha,25-tetrol-3alpha-glucuronide | HMDB | 5beta-Cholestane 3alpha,7alpha,12alpha,25-tetrol-3alpha-glucuronoside | HMDB | Cholestane-3,7,12,25-tetrol-3-glucuronoside | HMDB | 5-CTGU | HMDB | 5 beta-Cholestane 3 alpha,7 alpha,12 alpha,25-tetrol-3 alpha-glucuronide | HMDB |
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Chemical Formula | C33H56O10 |
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Average Molecular Mass | 612.792 g/mol |
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Monoisotopic Mass | 612.387 g/mol |
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CAS Registry Number | 77172-80-6 |
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IUPAC Name | (2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4R,5R,6R)-6-{[(2S,14R,15R,16R)-9,16-dihydroxy-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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SMILES | [H][C@@]1(CCC2C3C(O)CC4CC(CC[C@]4(C)C3C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](C)CCCC(C)(C)O |
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InChI Identifier | InChI=1S/C33H56O10/c1-16(7-6-11-31(2,3)41)19-8-9-20-24-21(15-23(35)33(19,20)5)32(4)12-10-18(13-17(32)14-22(24)34)42-30-27(38)25(36)26(37)28(43-30)29(39)40/h16-28,30,34-38,41H,6-15H2,1-5H3,(H,39,40)/t16-,17?,18?,19-,20?,21?,22?,23-,24?,25-,26+,27-,28+,30-,32+,33-/m1/s1 |
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InChI Key | FHOADKVSESICIH-YQDZQFSMSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroid glucuronide conjugates |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Steroid-glucuronide-skeleton
- Cholesterol
- Cholestane-skeleton
- 25-hydroxysteroid
- Diterpenoid
- Hydroxysteroid
- 7-hydroxysteroid
- 12-hydroxysteroid
- Terpene glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Monosaccharide
- Hydroxy acid
- Pyran
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kk-4032190000-332bb02f3770878466cf | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-014i-4243219000-81ae19dbda62ae0d4329 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00os-0000690000-ba11905a46be8471870e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0001920000-c39e04a3540df4cbe260 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1206910000-88201d8c823a37f42f55 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02t9-1200985000-9f9a56f8fbd1fbf67e31 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-1200930000-8ad96c22f50f1ef87eab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-3100900000-eba30a69b7fc4f2541bd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000029000-cfb525d26a7f75aad09b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-8300597000-597f72f0bd05f1e07bd7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100221000-392683f388986f7aeb74 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0000190000-3189fa28f3099dbb5aad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0wmi-7442932000-4712b74c5c29a0bd2e85 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0693-9622300000-70a4f225cf788d58debb | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0010355 |
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FooDB ID | FDB027507 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 42622727 |
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Kegg Compound ID | C03033 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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