Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:52:02 UTC |
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Update Date | 2022-03-07 02:53:29 UTC |
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HMDB ID | HMDB0032820 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gibberellin A115 |
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Description | Gibberellin A115, also known as GA115, belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. Based on a literature review a small amount of articles have been published on Gibberellin A115. |
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Structure | [H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O InChI=1S/C20H26O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2S,3S,4R,8R,9R,11S,12R)-8-Formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0,.0,]pentadecane-2,4-dicarboxylate | HMDB | GA115 | HMDB | Gibberellin A115 | HMDB |
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Chemical Formula | C20H26O6 |
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Average Molecular Weight | 362.422 |
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Monoisotopic Molecular Weight | 362.172938557 |
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IUPAC Name | (1R,2S,3S,4R,8R,9R,11S,12R)-8-formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid |
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Traditional Name | (1R,2S,3S,4R,8R,9R,11S,12R)-8-formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid |
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CAS Registry Number | 137694-17-8 |
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SMILES | [H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O |
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InChI Identifier | InChI=1S/C20H26O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 |
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InChI Key | ABTNJGAZZKYLLD-SQLMURCQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position. |
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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 | Diterpenoids |
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Direct Parent | C20-gibberellin 6-carboxylic acids |
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Alternative Parents | |
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Substituents | - Gibberellane-6-carboxylic acid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- 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 | Not Available |
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Role | Not Available |
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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 | 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 217.507 | 30932474 | DeepCCS | [M+Na]+ | 192.415 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Gibberellin A115,1TMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 2779.7 | Semi standard non polar | 33892256 | Gibberellin A115,1TMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2771.5 | Semi standard non polar | 33892256 | Gibberellin A115,1TMS,isomer #3 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O | 2792.3 | Semi standard non polar | 33892256 | Gibberellin A115,2TMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O | 2756.4 | Semi standard non polar | 33892256 | Gibberellin A115,2TMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2746.1 | Semi standard non polar | 33892256 | Gibberellin A115,2TMS,isomer #3 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2802.9 | Semi standard non polar | 33892256 | Gibberellin A115,3TMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2769.6 | Semi standard non polar | 33892256 | Gibberellin A115,1TBDMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 2995.3 | Semi standard non polar | 33892256 | Gibberellin A115,1TBDMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3020.6 | Semi standard non polar | 33892256 | Gibberellin A115,1TBDMS,isomer #3 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O | 3036.4 | Semi standard non polar | 33892256 | Gibberellin A115,2TBDMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O | 3234.3 | Semi standard non polar | 33892256 | Gibberellin A115,2TBDMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3220.3 | Semi standard non polar | 33892256 | Gibberellin A115,2TBDMS,isomer #3 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3290.5 | Semi standard non polar | 33892256 | Gibberellin A115,3TBDMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C=O)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3467.6 | Semi standard non polar | 33892256 |
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