| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:42:09 UTC |
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| Update Date | 2020-04-22 15:07:00 UTC |
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| BMDB ID | BMDB0001181 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol |
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| Description | 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol, also known as 4a-methylzymosterol-4-carboxylate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol | Kegg | | 4Α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol | Generator | | 4a-Methylzymosterol-4-carboxylate | HMDB | | 4a-Methylzymosterol-4-carboxylic acid | HMDB | | 4alpha-Methylzymosterol-4-carboxylic acid | HMDB | | 4Α-methylzymosterol-4-carboxylate | HMDB | | 4Α-methylzymosterol-4-carboxylic acid | HMDB | | 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol | Generator |
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| Chemical Formula | C29H46O3 |
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| Average Molecular Weight | 442.6737 |
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| Monoisotopic Molecular Weight | 442.344695338 |
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| IUPAC Name | (2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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| Traditional Name | (2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O |
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| InChI Identifier | InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 |
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| InChI Key | MYWAIWDQTCHPTH-YCIQJMEESA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Cholesterol-skeleton
- Cholestane-skeleton
- 4-carboxy steroid
- Steroid acid
- 3-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 15-hydroxysteroid
- Steroid
- Beta-hydroxy acid
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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