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 21:44:54 UTC |
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Update Date | 2022-03-07 02:54:58 UTC |
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HMDB ID | HMDB0036590 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Capsanthin |
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Description | Capsanthin is found in green vegetables. Capsanthin is a constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical.Paprika oleoresin (also known as paprika extract) is an oil soluble extract from the fruits of Capsicum Annum Linn or Capsicum Frutescens(Indian red chillies), and is primarily used as a colouring and/or flavouring in food products. It is composed of capsaicin, the main flavouring compound giving pungency in higher concentrations, and capsanthin and capsorubin, the main colouring compounds (among other carotenoids) |
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Structure | C/C(/C=C/C=C(/C)\C=C\C(=O)C1(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/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20- |
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Synonyms | Value | Source |
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(3R,3's,5'r)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one | HMDB | 3,3'-Dihydroxy-b,K-caroten-6'-one | HMDB | 3,3'-Dihydroxy-beta,kappa-caroten-6'one | HMDB | 3,3'Dihydroxy-beta,kappa-caroten-6'one | HMDB | Capsanthin/capsorubin | HMDB | Paprika extract | 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 | (2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
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Traditional Name | (2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
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CAS Registry Number | 465-42-9 |
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SMILES | C/C(/C=C/C=C(/C)\C=C\C(=O)C1(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 |
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InChI Identifier | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20- |
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InChI Key | VYIRVAXUEZSDNC-QGLVDCRNSA-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
- Cyclopentanol
- Alpha,beta-unsaturated ketone
- Enone
- Cyclic alcohol
- Acryloyl-group
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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Not Available | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Capsanthin,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/C(=O)C2(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 4811.8 | Semi standard non polar | 33892256 | Capsanthin,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/C(=O)C2(C)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1 | 4788.7 | Semi standard non polar | 33892256 | Capsanthin,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/C(=O)C2(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1 | 4742.8 | Semi standard non polar | 33892256 | Capsanthin,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/C(=O)C2(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1 | 5039.0 | Semi standard non polar | 33892256 | Capsanthin,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/C(=O)C2(C)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1 | 5021.9 | Semi standard non polar | 33892256 | Capsanthin,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/C(=O)C2(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 | 5208.0 | Semi standard non polar | 33892256 |
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