| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 17:14:41 UTC |
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| Updated at | 2022-09-10 17:14:41 UTC |
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| NP-MRD ID | NP0303145 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | n-{1-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxyhexadecan-2-yl}-2-hydroxytetracosanimidic acid |
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| Description | N-{1-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxyhexadecan-2-yl}-2-hydroxytetracosanimidic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. n-{1-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxyhexadecan-2-yl}-2-hydroxytetracosanimidic acid is found in Agelas cervicornis. N-{1-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxyhexadecan-2-yl}-2-hydroxytetracosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OC2OC(C(O)CO)C(O)C2O)C1O)C(O)C(O)CCCCCCCCCCCC InChI=1S/C52H101NO15/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(57)50(64)53-38(43(59)39(56)33-31-29-27-25-14-12-10-8-6-4-2)37-65-51-47(63)49(44(60)42(36-55)66-51)68-52-46(62)45(61)48(67-52)41(58)35-54/h38-49,51-52,54-63H,3-37H2,1-2H3,(H,53,64) |
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| Synonyms | | Value | Source |
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| N-{1-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxyhexadecan-2-yl}-2-hydroxytetracosanimidate | Generator |
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| Chemical Formula | C52H101NO15 |
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| Average Mass | 980.3720 Da |
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| Monoisotopic Mass | 979.71712 Da |
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| IUPAC Name | N-{1-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxyhexadecan-2-yl}-2-hydroxytetracosanamide |
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| Traditional Name | N-{1-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxyhexadecan-2-yl}-2-hydroxytetracosanamide |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OC2OC(C(O)CO)C(O)C2O)C1O)C(O)C(O)CCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C52H101NO15/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(57)50(64)53-38(43(59)39(56)33-31-29-27-25-14-12-10-8-6-4-2)37-65-51-47(63)49(44(60)42(36-55)66-51)68-52-46(62)45(61)48(67-52)41(58)35-54/h38-49,51-52,54-63H,3-37H2,1-2H3,(H,53,64) |
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| InChI Key | OMNMNQZRBOEACG-UHFFFAOYSA-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acyl glycosides |
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| Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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| Alternative Parents | |
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| Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Oxolane
- Secondary alcohol
- Organoheterocyclic compound
- Carboximidic acid
- Carboximidic acid derivative
- Oxacycle
- Acetal
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Alcohol
- Primary alcohol
- Organic oxygen 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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