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 02:40:49 UTC |
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Update Date | 2022-03-07 02:56:51 UTC |
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HMDB ID | HMDB0041041 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lucyin A |
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Description | Lucyin A 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 Lucyin A. |
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Structure | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O InChI=1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35) |
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Synonyms | Value | Source |
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21-Hydroxygypsogenin | HMDB, MeSH | 21b-Hydroxygypsogenin | HMDB | 3,21-Dihydroxy-23-oxo-12-oleanen-28-Oic acid | HMDB | 9-Formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | Generator | Lucyin a | MeSH |
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Chemical Formula | C30H46O5 |
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Average Molecular Weight | 486.6832 |
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Monoisotopic Molecular Weight | 486.334524582 |
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IUPAC Name | 9-formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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Traditional Name | 9-formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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CAS Registry Number | 152845-76-6 |
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SMILES | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O |
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InChI Identifier | InChI=1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35) |
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InChI Key | MFGKQCGZFKURGT-UHFFFAOYSA-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
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | 240 - 242 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | 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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Lucyin A,1TMS,isomer #1 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O | 4141.4 | Semi standard non polar | 33892256 | Lucyin A,1TMS,isomer #2 | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C | 4137.6 | Semi standard non polar | 33892256 | Lucyin A,1TMS,isomer #3 | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O | 4031.7 | Semi standard non polar | 33892256 | Lucyin A,2TMS,isomer #1 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O | 3996.9 | Semi standard non polar | 33892256 | Lucyin A,2TMS,isomer #2 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C | 4127.1 | Semi standard non polar | 33892256 | Lucyin A,2TMS,isomer #3 | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C | 3976.1 | Semi standard non polar | 33892256 | Lucyin A,3TMS,isomer #1 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C | 3927.4 | Semi standard non polar | 33892256 | Lucyin A,1TBDMS,isomer #1 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O | 4366.3 | Semi standard non polar | 33892256 | Lucyin A,1TBDMS,isomer #2 | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C | 4357.1 | Semi standard non polar | 33892256 | Lucyin A,1TBDMS,isomer #3 | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O | 4271.2 | Semi standard non polar | 33892256 | Lucyin A,2TBDMS,isomer #1 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O | 4447.9 | Semi standard non polar | 33892256 | Lucyin A,2TBDMS,isomer #2 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C | 4555.8 | Semi standard non polar | 33892256 | Lucyin A,2TBDMS,isomer #3 | CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C | 4419.6 | Semi standard non polar | 33892256 | Lucyin A,3TBDMS,isomer #1 | CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C | 4569.9 | Semi standard non polar | 33892256 |
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