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 23:17:36 UTC |
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Update Date | 2022-03-07 02:55:36 UTC |
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HMDB ID | HMDB0038015 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gibberellin A121 |
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Description | Gibberellin A121 (GA121) belongs to the class of organic compounds known as C19-gibberellin 6-carboxylic acids. These are C19-gibberellins with a carboxyl group at the 6-position. Gibberellin A121 is found in fruits. Gibberellin A121 is a constituent of immature Prunus persica (peach) seeds. |
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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@@]3(C)CC=C[C@@]21OC3=O InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3,5,10-14,20H,1,4,6-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1 |
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Synonyms | Value | Source |
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GA121 | HMDB | Gibberellin A121 | HMDB |
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Chemical Formula | C19H22O5 |
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Average Molecular Weight | 330.38 |
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Monoisotopic Molecular Weight | 330.146723808 |
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IUPAC Name | (1R,2R,4S,5R,8R,9S,10R,11R)-4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid |
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Traditional Name | (1R,2R,4S,5R,8R,9S,10R,11R)-4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid |
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CAS Registry Number | 357401-43-5 |
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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@@]3(C)CC=C[C@@]21OC3=O |
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InChI Identifier | InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3,5,10-14,20H,1,4,6-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1 |
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InChI Key | RAXXBLUAHMNNDW-MTVNJVDJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-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 | C19-gibberellin 6-carboxylic acids |
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Alternative Parents | |
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Substituents | - 20-norgibberellane-6-carboxylic acid
- Diterpene lactone
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 224.735 | 30932474 | DeepCCS | [M+Na]+ | 200.107 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Gibberellin A121,1TMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | 2618.7 | Semi standard non polar | 33892256 | Gibberellin A121,1TMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C | 2584.6 | Semi standard non polar | 33892256 | Gibberellin A121,2TMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C | 2617.1 | Semi standard non polar | 33892256 | Gibberellin A121,1TBDMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | 2821.6 | Semi standard non polar | 33892256 | Gibberellin A121,1TBDMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 2824.4 | Semi standard non polar | 33892256 | Gibberellin A121,2TBDMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3070.3 | Semi standard non polar | 33892256 |
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