| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:14 UTC |
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| Update date | 2019-11-26 03:15:02 UTC |
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| Primary ID | FDB017679 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Spirolide C |
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| Description | Spirolide C belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Spirolide C is a very strong basic compound (based on its pKa). Spirolide C has been detected, but not quantified in, crustaceans and mollusks. This could make spirolide C a potential biomarker for the consumption of these foods. |
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| CAS Number | 318996-49-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C43H63NO7 |
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| IUPAC name | 5-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one |
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| InChI Identifier | InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+/t28-,29+,30-,32-,34-,35-,36+,37?,40+,41+,42-,43+/m0/s1 |
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| InChI Key | BDNZANPABAQRBQ-IIQZLXBESA-N |
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| Isomeric SMILES | C[C@@H]1C[C@]23CC[C@]4(O2)O[C@@H](CC[C@@]4(C)O)CC(=C)CCCC2=NC[C@H](C)[C@@H](C)C[C@@]22CCC(C4OC(=O)C(C)=C4)=C(C)[C@@H]2\C=C(C)\[C@@H](O)C[C@H]1O3 |
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| Average Molecular Weight | 705.9628 |
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| Monoisotopic Molecular Weight | 705.460453375 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azepines |
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| Sub Class | Not Available |
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| Direct Parent | Azepines |
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| Alternative Parents | |
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| Substituents | - Azepine
- Ketal
- 2-furanone
- Oxane
- Dihydrofuran
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Ketimine
- Lactone
- Secondary alcohol
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Acetal
- Hydrocarbon derivative
- Alcohol
- Imine
- Organopnictogen compound
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | 10210001 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 21590536 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB38344 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CKO39-V:KYW67-U |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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