| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 20:48:27 UTC |
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| Updated at | 2022-03-17 20:48:27 UTC |
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| NP-MRD ID | NP0047941 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-Acetoxy-3-geranylgeranyl-1,2-dihydroxybenzene |
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| Description | Suillin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Suillin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Suillin has been detected, but not quantified in, mushrooms. This could make suillin a potential biomarker for the consumption of these foods. |
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| Structure | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16- |
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| Synonyms | | Value | Source |
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| 4-Acetoxy-3-geranylgeranyl-1,2-dihydroxybenzene | HMDB | | 3,4-Dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetic acid | Generator | | Suillin | MeSH |
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| Chemical Formula | C28H40O4 |
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| Average Mass | 440.6148 Da |
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| Monoisotopic Mass | 440.29266 Da |
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| IUPAC Name | 3,4-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate |
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| Traditional Name | 3,4-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate |
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| CAS Registry Number | 103538-03-0 |
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| SMILES | CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O |
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| InChI Identifier | InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16- |
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| InChI Key | TVYGOMSIBBSIKO-DCVNSYBLSA-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 | | Species Name | Source | Reference |
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| Agaricus bisporus | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| | Pleurotus ostreatus | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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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
- Phenol ester
- Phenoxy compound
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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