Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 20:58:34 UTC |
---|
Update Date | 2022-03-07 02:54:42 UTC |
---|
HMDB ID | HMDB0035928 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | beta,beta-Carotene-3,3'-diol |
---|
Description | beta,beta-Carotene-3,3'-diol, also known as β,β-carotene-3,3'-diol, belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on beta,beta-Carotene-3,3'-diol. |
---|
Structure | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ |
---|
Synonyms | Value | Source |
---|
b,b-Carotene-3,3'-diol | Generator | Β,β-carotene-3,3'-diol | Generator | (3R,3's)-Zeaxanthin | HMDB | Anchovixanthin | HMDB |
|
---|
Chemical Formula | C40H56O2 |
---|
Average Molecular Weight | 568.8714 |
---|
Monoisotopic Molecular Weight | 568.428031036 |
---|
IUPAC Name | 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
---|
Traditional Name | 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C |
---|
InChI Identifier | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ |
---|
InChI Key | JKQXZKUSFCKOGQ-DKLMTRRASA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Tetraterpenoids |
---|
Direct Parent | Xanthophylls |
---|
Alternative Parents | |
---|
Substituents | - Xanthophyll
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 215.5 °C | 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
beta,beta-Carotene-3,3'-diol,1TMS,isomer #1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 4715.3 | Semi standard non polar | 33892256 | beta,beta-Carotene-3,3'-diol,2TMS,isomer #1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1 | 4650.1 | Semi standard non polar | 33892256 | beta,beta-Carotene-3,3'-diol,1TBDMS,isomer #1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 4931.3 | Semi standard non polar | 33892256 | beta,beta-Carotene-3,3'-diol,2TBDMS,isomer #1 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1 | 5097.5 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - beta,beta-Carotene-3,3'-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-2000190000-2cc8481518a353268253 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta,beta-Carotene-3,3'-diol GC-MS (1 TMS) - 70eV, Positive | splash10-004i-3000049000-45b1b78e4b208f89e457 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta,beta-Carotene-3,3'-diol GC-MS ("beta,beta-Carotene-3,3'-diol,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta,beta-Carotene-3,3'-diol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta,beta-Carotene-3,3'-diol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - beta,beta-Carotene-3,3'-diol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 10V, Positive-QTOF | splash10-0gb9-0211190000-6cb18e6d42002a2d6718 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 20V, Positive-QTOF | splash10-0002-0928330000-886cfc527b85b399d1cc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 40V, Positive-QTOF | splash10-00kb-2349120000-9d5fa2a6cc5c98c2dfa6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 10V, Negative-QTOF | splash10-014i-0000090000-cbb0d37d0ab268305e5e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 20V, Negative-QTOF | splash10-014i-0000090000-c36bec0a178ebda0a233 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 40V, Negative-QTOF | splash10-0uxr-0353390000-369de129def79fa1c692 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 10V, Negative-QTOF | splash10-014i-0001090000-762864ffd0f72009c688 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 20V, Negative-QTOF | splash10-014i-0104290000-79f130816293d1629a5c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 40V, Negative-QTOF | splash10-003b-0229210000-8aa487c6a883739666a2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 10V, Positive-QTOF | splash10-014i-0132890000-50be05fa861115532d66 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 20V, Positive-QTOF | splash10-0ue9-0215950000-140f155070c122eab02c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - beta,beta-Carotene-3,3'-diol 40V, Positive-QTOF | splash10-0v00-0039600000-2725b4335e7d4d6e49c2 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|