Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 22:08:22 UTC |
---|
Update Date | 2022-03-07 02:55:07 UTC |
---|
HMDB ID | HMDB0036944 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Gibberellin A123 |
---|
Description | Gibberellin A123, also known as GA123, 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 A123. |
---|
Structure | [H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)12(21)7-11(19)17(2)5-4-6-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1 |
---|
Synonyms | Value | Source |
---|
GA123 | HMDB | Gibberellin A123 | HMDB |
|
---|
Chemical Formula | C20H28O6 |
---|
Average Molecular Weight | 364.438 |
---|
Monoisotopic Molecular Weight | 364.188588622 |
---|
IUPAC Name | (1S,2S,3S,4R,8S,9S,11S,12S)-11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid |
---|
Traditional Name | (1S,2S,3S,4R,8S,9S,11S,12S)-11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid |
---|
CAS Registry Number | 171204-47-0 |
---|
SMILES | [H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O |
---|
InChI Identifier | InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)12(21)7-11(19)17(2)5-4-6-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1 |
---|
InChI Key | PIKIDCPJSQIMHW-JOJUGDBLSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | C20-gibberellin 6-carboxylic acids |
---|
Alternative Parents | |
---|
Substituents | - Gibberellane-6-carboxylic acid
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M-2H]- | 230.33 | 30932474 | DeepCCS | [M+Na]+ | 205.472 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Gibberellin A123,1TMS,isomer #1 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 2801.2 | Semi standard non polar | 33892256 | Gibberellin A123,1TMS,isomer #2 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 2818.9 | Semi standard non polar | 33892256 | Gibberellin A123,1TMS,isomer #3 | C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2764.2 | Semi standard non polar | 33892256 | Gibberellin A123,1TMS,isomer #4 | C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O | 2785.9 | Semi standard non polar | 33892256 | Gibberellin A123,2TMS,isomer #1 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 2777.8 | Semi standard non polar | 33892256 | Gibberellin A123,2TMS,isomer #2 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O | 2769.4 | Semi standard non polar | 33892256 | Gibberellin A123,2TMS,isomer #3 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2758.3 | Semi standard non polar | 33892256 | Gibberellin A123,2TMS,isomer #4 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O | 2778.5 | Semi standard non polar | 33892256 | Gibberellin A123,2TMS,isomer #5 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2758.7 | Semi standard non polar | 33892256 | Gibberellin A123,2TMS,isomer #6 | C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2767.0 | Semi standard non polar | 33892256 | Gibberellin A123,3TMS,isomer #1 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O | 2770.8 | Semi standard non polar | 33892256 | Gibberellin A123,3TMS,isomer #2 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2766.2 | Semi standard non polar | 33892256 | Gibberellin A123,3TMS,isomer #3 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2761.0 | Semi standard non polar | 33892256 | Gibberellin A123,3TMS,isomer #4 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2772.4 | Semi standard non polar | 33892256 | Gibberellin A123,4TMS,isomer #1 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C | 2790.6 | Semi standard non polar | 33892256 | Gibberellin A123,1TBDMS,isomer #1 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 3005.0 | Semi standard non polar | 33892256 | Gibberellin A123,1TBDMS,isomer #2 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 3037.2 | Semi standard non polar | 33892256 | Gibberellin A123,1TBDMS,isomer #3 | C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3004.6 | Semi standard non polar | 33892256 | Gibberellin A123,1TBDMS,isomer #4 | C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O | 3033.2 | Semi standard non polar | 33892256 | Gibberellin A123,2TBDMS,isomer #1 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O | 3212.1 | Semi standard non polar | 33892256 | Gibberellin A123,2TBDMS,isomer #2 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O | 3229.5 | Semi standard non polar | 33892256 | Gibberellin A123,2TBDMS,isomer #3 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3205.9 | Semi standard non polar | 33892256 | Gibberellin A123,2TBDMS,isomer #4 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O | 3240.1 | Semi standard non polar | 33892256 | Gibberellin A123,2TBDMS,isomer #5 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3223.0 | Semi standard non polar | 33892256 | Gibberellin A123,2TBDMS,isomer #6 | C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C)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 | 3235.4 | Semi standard non polar | 33892256 | Gibberellin A123,3TBDMS,isomer #1 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O | 3430.5 | Semi standard non polar | 33892256 | Gibberellin A123,3TBDMS,isomer #2 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3427.9 | Semi standard non polar | 33892256 | Gibberellin A123,3TBDMS,isomer #3 | C=C1C[C@]23C[C@@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)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 | 3434.6 | Semi standard non polar | 33892256 | Gibberellin A123,3TBDMS,isomer #4 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@H]2[C@]1(C)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 | 3444.3 | Semi standard non polar | 33892256 | Gibberellin A123,4TBDMS,isomer #1 | C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@]1(C)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 | 3635.3 | Semi standard non polar | 33892256 |
|
---|