Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:08:43 UTC |
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Update Date | 2022-03-07 02:55:55 UTC |
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HMDB ID | HMDB0038800 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Heterobetulin |
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Description | Heterobetulin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Heterobetulin. |
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Structure | [H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CC=C(C)[C@@H](C)C21 InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h10,19-25,31-33H,8-9,11-17H2,1-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 |
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Synonyms | Value | Source |
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Heliantriol b0 | HMDB |
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Chemical Formula | C30H50O3 |
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Average Molecular Weight | 458.7162 |
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Monoisotopic Molecular Weight | 458.375995466 |
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IUPAC Name | (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol |
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Traditional Name | (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picene-3,8-diol |
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CAS Registry Number | 74715-49-4 |
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SMILES | [H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CC=C(C)[C@@H](C)C21 |
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InChI Identifier | InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h10,19-25,31-33H,8-9,11-17H2,1-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 |
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InChI Key | SAJCKXGPHBRCAY-GFNMRPMFSA-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
- 12-alpha-hydroxysteroid
- Hydroxysteroid
- 12-hydroxysteroid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 248 - 254 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0033 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Heterobetulin,1TMS,isomer #1 | CC1=CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O | 3814.4 | Semi standard non polar | 33892256 | Heterobetulin,1TMS,isomer #2 | CC1=CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C | 3798.0 | Semi standard non polar | 33892256 | Heterobetulin,1TMS,isomer #3 | CC1=CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O | 3794.6 | Semi standard non polar | 33892256 | Heterobetulin,2TMS,isomer #1 | CC1=CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O | 3724.6 | Semi standard non polar | 33892256 | Heterobetulin,2TMS,isomer #2 | CC1=CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C | 3697.9 | Semi standard non polar | 33892256 | Heterobetulin,2TMS,isomer #3 | CC1=CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C | 3741.5 | Semi standard non polar | 33892256 | Heterobetulin,3TMS,isomer #1 | CC1=CC[C@@]2(CO[Si](C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C | 3634.9 | Semi standard non polar | 33892256 | Heterobetulin,1TBDMS,isomer #1 | CC1=CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O | 4034.9 | Semi standard non polar | 33892256 | Heterobetulin,1TBDMS,isomer #2 | CC1=CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C | 4026.4 | Semi standard non polar | 33892256 | Heterobetulin,1TBDMS,isomer #3 | CC1=CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O | 4044.6 | Semi standard non polar | 33892256 | Heterobetulin,2TBDMS,isomer #1 | CC1=CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O | 4175.0 | Semi standard non polar | 33892256 | Heterobetulin,2TBDMS,isomer #2 | CC1=CC[C@@]2(CO)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C | 4127.3 | Semi standard non polar | 33892256 | Heterobetulin,2TBDMS,isomer #3 | CC1=CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C | 4201.7 | Semi standard non polar | 33892256 | Heterobetulin,3TBDMS,isomer #1 | CC1=CC[C@@]2(CO[Si](C)(C)C(C)(C)C)C([C@@H]1C)[C@H]1CCC3[C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O[Si](C)(C)C(C)(C)C | 4278.4 | Semi standard non polar | 33892256 |
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