| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 21:10:22 UTC |
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| Updated at | 2022-03-17 21:10:23 UTC |
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| NP-MRD ID | NP0049306 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | alpha-Crocetin glucosyl ester |
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| Description | Alpha-Crocetin glucosyl ester belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Alpha-Crocetin glucosyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, alpha-Crocetin glucosyl ester has been detected, but not quantified in, herbs and spices and saffrons. This could make alpha-crocetin glucosyl ester a potential biomarker for the consumption of these foods. |
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| Structure | C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10-,18-13-,19-14+ |
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| Synonyms | | Value | Source |
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| a-Crocetin glucosyl ester | Generator | | Α-crocetin glucosyl ester | Generator | | 8,8'-Diapo-psi,psi-carotenedioic acid mono-beta-D-glucopyranosyl ester | HMDB | | Crocetin glucosyl ester | HMDB | | (2Z,6E,8E,10Z,12E,14E)-2,6,11,15-Tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoate | Generator |
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| Chemical Formula | C26H34O9 |
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| Average Mass | 490.5428 Da |
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| Monoisotopic Mass | 490.22028 Da |
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| IUPAC Name | (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid |
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| Traditional Name | (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid |
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| CAS Registry Number | 58050-17-2 |
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| SMILES | C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10-,18-13-,19-14+ |
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| InChI Key | ZVGODNZUEWDIPM-VOQICLRJSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Saccharolipid
- Long-chain fatty acid
- Hexose monosaccharide
- Branched fatty acid
- Fatty acid ester
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Sugar acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Unsaturated fatty acid
- Monosaccharide
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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