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 17:37:47 UTC |
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Update Date | 2022-03-07 02:52:36 UTC |
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HMDB ID | HMDB0030586 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol |
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Description | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 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 significant number of articles have been published on (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol. |
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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)C(O)C(O)CC1(C)C InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
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Synonyms | Value | Source |
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(3S,3'r,4XI)-b,b-carotene-3,3',4-triol | Generator | (3S,3'r,4XI)-β,β-carotene-3,3',4-triol | Generator | 3,7-dihydro-1,3-Dimethyl-8-heptyl-1H-purine-2,6-dione | HMDB |
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Chemical Formula | C40H56O3 |
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Average Molecular Weight | 584.8708 |
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Monoisotopic Molecular Weight | 584.422945658 |
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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-ene-1,2-diol |
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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-ene-1,2-diol |
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CAS Registry Number | 97134-07-1 |
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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)C(O)C(O)CC1(C)C |
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InChI Identifier | InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
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InChI Key | RNQDFWZVKBSPOZ-ROKXECAJSA-N |
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Chemical Taxonomy |
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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. |
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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 | Tetraterpenoids |
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Direct Parent | Xanthophylls |
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Alternative Parents | |
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Substituents | - Xanthophyll
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | Not Available |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol | 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)C(O)C(O)CC1(C)C | 6475.4 | Standard polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol | 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)C(O)C(O)CC1(C)C | 4645.4 | Standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol | 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)C(O)C(O)CC1(C)C | 4514.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,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)C(O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1 | 4835.6 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,1TMS,isomer #2 | 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)C(O[Si](C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O)C1 | 4813.9 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,1TMS,isomer #3 | 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)C(O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 4811.7 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,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)C(O[Si](C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1 | 4727.1 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,2TMS,isomer #2 | 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)C(O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1 | 4723.5 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,2TMS,isomer #3 | 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)C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 4769.3 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,3TMS,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)C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1 | 4693.3 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,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)C(O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1 | 5059.6 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,1TBDMS,isomer #2 | 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)C(O[Si](C)(C)C(C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O)C1 | 5036.7 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,1TBDMS,isomer #3 | 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)C(O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 5039.3 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,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)C(O[Si](C)(C)C(C)(C)C)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1 | 5158.2 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,2TBDMS,isomer #2 | 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)C(O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1 | 5166.6 | Semi standard non polar | 33892256 | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,2TBDMS,isomer #3 | 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)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 5210.5 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0000190000-ea4b887020911d41dbab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (1 TMS) - 70eV, Positive | splash10-0006-1000019000-072a02383225e9ad89e5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS ("(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 10V, Positive-QTOF | splash10-014i-0211290000-11f3e5122968b87a0cb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 20V, Positive-QTOF | splash10-02ta-0829840000-1351e2fa835745cb4823 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 40V, Positive-QTOF | splash10-000t-2229740000-7a33ac1b33c9905d81a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 10V, Negative-QTOF | splash10-001i-0000090000-028e5c7ed39b29c73190 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 20V, Negative-QTOF | splash10-00lr-0000090000-945075278cf07139296c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 40V, Negative-QTOF | splash10-014i-0221290000-789aac0f74d73dda905a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 10V, Negative-QTOF | splash10-001i-0101090000-24e77f2806165869ae4b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 20V, Negative-QTOF | splash10-001i-0115190000-f006cf25f5d4d94ca5ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 40V, Negative-QTOF | splash10-0fr5-0329420000-ada50238cfb2a8cfbbbf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 10V, Positive-QTOF | splash10-000i-0134590000-255980725af8cbe5bd62 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 20V, Positive-QTOF | splash10-014i-0659880000-d85f07c2910f00503036 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol 40V, Positive-QTOF | splash10-0159-0139600000-59a26842d67545b9295f | 2021-09-23 | Wishart Lab | View Spectrum |
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