Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 03:16:27 UTC |
---|
Update Date | 2022-03-07 02:57:05 UTC |
---|
HMDB ID | HMDB0041581 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Cucurbitachrome 1 |
---|
Description | Cucurbitachrome 1 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 Cucurbitachrome 1. |
---|
Structure | C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ |
---|
Synonyms | Value | Source |
---|
(3S,3's,5R,5'r,6R,8'r)-3,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-3',5-dihydroxy-beta,beta-carotene | HMDB | Curcurbitachrome 1 | HMDB |
|
---|
Chemical Formula | C40H56O4 |
---|
Average Molecular Weight | 600.8702 |
---|
Monoisotopic Molecular Weight | 600.41786028 |
---|
IUPAC Name | 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol |
---|
Traditional Name | 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
---|
CAS Registry Number | 181229-73-2 |
---|
SMILES | C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 |
---|
InChI Identifier | InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ |
---|
InChI Key | YMNKXGQZDVGTFM-OMSIYMKDSA-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
- Benzofuran
- Monosaccharide
- Cyclic alcohol
- Dihydrofuran
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Dialkyl ether
- Oxacycle
- Ether
- Organoheterocyclic compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 3.0e-08 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 |
---|
Cucurbitachrome 1,1TMS,isomer #1 | CC(/C=C/C=C(C)/C=C/C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C1C=C2C(C)(C)CC(O)CC2(C)O1 | 4371.6 | Semi standard non polar | 33892256 | Cucurbitachrome 1,1TMS,isomer #2 | CC(/C=C/C=C(C)/C=C/C12OC(CC1(C)C)CC2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1 | 4351.0 | Semi standard non polar | 33892256 | Cucurbitachrome 1,2TMS,isomer #1 | CC(/C=C/C=C(C)/C=C/C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1 | 4315.5 | Semi standard non polar | 33892256 | Cucurbitachrome 1,1TBDMS,isomer #1 | CC(/C=C/C=C(C)/C=C/C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C1C=C2C(C)(C)CC(O)CC2(C)O1 | 4605.9 | Semi standard non polar | 33892256 | Cucurbitachrome 1,1TBDMS,isomer #2 | CC(/C=C/C=C(C)/C=C/C12OC(CC1(C)C)CC2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1 | 4590.7 | Semi standard non polar | 33892256 | Cucurbitachrome 1,2TBDMS,isomer #1 | CC(/C=C/C=C(C)/C=C/C12OC(CC1(C)C)CC2(C)O[Si](C)(C)C(C)(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1 | 4784.8 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS (Non-derivatized) - 70eV, Positive | splash10-052r-1300190000-3c6db9a02d1a56719b8f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-16 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cucurbitachrome 1 GC-MS ("Cucurbitachrome 1,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-20 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 10V, Positive-QTOF | splash10-001i-0466595000-3b6ef0c88f9f05ebad6e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 20V, Positive-QTOF | splash10-02u1-1579220000-ea640d60d8fd31cf8a77 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 40V, Positive-QTOF | splash10-0002-5944300000-7a964cebb6c328f90df0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 10V, Negative-QTOF | splash10-0002-0000190000-004f091b9134d3d91f97 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 20V, Negative-QTOF | splash10-000t-0310090000-3a7b366b6f19a52bc1f0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 40V, Negative-QTOF | splash10-0pc9-1911260000-ec53faeca883a6e706f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 10V, Negative-QTOF | splash10-0002-0110090000-634d42e60990a3a2727d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 20V, Negative-QTOF | splash10-002b-0214290000-a399abcd88c29927bf92 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 40V, Negative-QTOF | splash10-0a4l-5229270000-7b4b4454f257e3014abf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 10V, Positive-QTOF | splash10-0udi-1113049000-d0b8514dded11386a6fa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 20V, Positive-QTOF | splash10-0pbc-9325081000-eb60005540311b4ee8c4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cucurbitachrome 1 40V, Positive-QTOF | splash10-03gr-1926000000-53e8b8b581abe041e434 | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|