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Human Metabolome Database Version 2.5
Showing metabocard for Triterpenoid (HMDB04309)
Legend: enzyme field
| Version | 2.5 | ||||||||||||||||||
| Creation Date | 2006-08-13 17:36:12 | ||||||||||||||||||
| Update Date | 2009-05-05 20:59:57 | ||||||||||||||||||
| Accession Number | HMDB04309 | ||||||||||||||||||
| Secondary Accession Numbers | Not Available | ||||||||||||||||||
| Common Name | Triterpenoid | ||||||||||||||||||
| Description | Triterpenoid is a byproduct from squalene 2,3-oxide decomposition. Squalene is a precursor to sterol biosynthesis. Terpenes are derived biosynthetically from units of isoprene, which has the molecular formula C5H8. The basic molecular formulas of terpenes are multiples of that, (C5H8)n where n is the number of linked isoprene units. This is called the isoprene rule or the C5 rule. The isoprene units may be linked together "head to tail" to form linear chains or they may can be arranged to form rings. One can consider the isoprene unit as one of nature's preferred building blocks. | ||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||
| Chemical IUPAC Name | (4aS,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | ||||||||||||||||||
| Chemical Formula | C30H48O7S | ||||||||||||||||||
| Chemical Structure | |||||||||||||||||||
| Chemical Taxonomy |
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| Average Molecular Weight | 552.763 | ||||||||||||||||||
| Monoisotopic Molecular Weight | 552.312073 | ||||||||||||||||||
| Isomeric SMILES | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O | ||||||||||||||||||
| Canonical SMILES | CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COS(O)(=O)=O)C5CCC34C)C2C1)C(O)=O | ||||||||||||||||||
| KEGG Compound ID | C06085  |
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| BioCyc ID | Triterpenes |
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| BiGG ID | Not Available | ||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||
| NuGOwiki Link | HMDB04309 |
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| Metagene Link | HMDB04309 |
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| METLIN ID | Not Available | ||||||||||||||||||
| PubChem Compound | 451674 |
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| PubChem Substance | 10555884 |
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| ChEBI ID | 27151 |
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| CAS Registry Number | Not Available | ||||||||||||||||||
| InChI Identifier | InChI=1/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 | ||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||
| Melting Point (Experimental) | Not Available | ||||||||||||||||||
| Experimental Water Solubility | Not Available Source: PhysProp | ||||||||||||||||||
| Predicted Water Solubility | 0.000 mg/mL [Predicted by HMP] Calculated using ALOGPS | ||||||||||||||||||
| Physiological Charge | -2 | ||||||||||||||||||
| State | Solid | ||||||||||||||||||
| Experimental LogP/Hydrophobicity | 5.962 Source: PhysProp | ||||||||||||||||||
| Predicted LogP/Hydrophobicity | 13.96 [JOELib] Calculated using ALOGPS | ||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||
| MOL File | Show | ||||||||||||||||||
| SDF File | Show | ||||||||||||||||||
| PDB File | Show | ||||||||||||||||||
| 2D Structure | |||||||||||||||||||
| 3D Structure | |||||||||||||||||||
| Experimental PDB ID | Not Available | ||||||||||||||||||
| Experimental 1H NMR Spectrum | Not Available | ||||||||||||||||||
| Experimental 13C NMR Spectrum | Not Available | ||||||||||||||||||
| Experimental 13C HSQC Spectrum | Not Available | ||||||||||||||||||
| Predicted 1H NMR Spectrum |
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| Predicted 13C NMR Spectrum |
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| Mass Spectrum | Not Available | ||||||||||||||||||
| Simplified TOCSY Spectrum | Not Available | ||||||||||||||||||
| BMRB Spectrum | Not Available | ||||||||||||||||||
| Cellular Location |
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| Biofluid Location | Not Available | ||||||||||||||||||
| Tissue Location | Not Available | ||||||||||||||||||
| Concentrations (Normal) | Not Available | ||||||||||||||||||
| Concentrations (Abnormal) | Not Available | ||||||||||||||||||
| Associated Disorders | Not Available | ||||||||||||||||||
| OMIM ID | Not Available | ||||||||||||||||||
| Pathways | Not Available | ||||||||||||||||||
| General References | Not Available |
