| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 23:31:27 UTC |
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| Update Date | 2016-11-09 01:18:24 UTC |
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| Accession Number | CHEM027139 |
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| Identification |
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| Common Name | Balanitesin |
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| Class | Small Molecule |
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| Description | Balanitesin is found in fruits. Balanitesin is a constituent of soapberry tree fruits (Balanites aegyptiaca). |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 26-O-Glucopyranosyl-furost-5-en-3,22,26-triol 3-O-((rhamnopyranosyl-1-2)xylopyranosyl-1-2-xylopyranosyl)xylopyranoside | HMDB | | Balanitesin | MeSH |
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| Chemical Formula | C60H98O29 |
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| Average Molecular Mass | 1283.403 g/mol |
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| Monoisotopic Mass | 1282.619 g/mol |
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| CAS Registry Number | 212369-13-6 |
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| IUPAC Name | 2-{[2-({6-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxan-3-yl)oxy]-4-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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| Traditional Name | 2-{[2-({6-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxan-3-yl)oxy]-4-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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| SMILES | CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OCC(O)C(O)C1OC1OCC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3 |
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| InChI Key | HPAZMTUJBDFPDN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroidal glycosides |
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| Direct Parent | Steroidal saponins |
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| Alternative Parents | |
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| Substituents | - Steroidal saponin
- Furostane-skeleton
- Oligosaccharide
- 22-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Fatty acyl glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Fatty acyl
- Tetrahydrofuran
- Secondary alcohol
- Hemiacetal
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-016s-0950060515-909bfd2532cf3653bce4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056s-2420290535-867df743afb213cc6dff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002b-3640190333-7dd0f933abd4778454d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fr-2930030202-10fc0d43d2d59f03e65c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dj-1940030101-c8b840733b3a700e66e9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-4900030100-f340c17f8a5b211f26ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-0390010000-9b6ded1f26f34614c362 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003s-1942050001-7fc06ae3111e3f2c7427 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-3930000001-9d5ea74c997c66d24afe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0490000000-21ee233ffcedcdb477c3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a59-6490000000-bc3a9a48f7798cb45ea9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9721100000-e59e2a1af6e23fcc89fe | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0032818 |
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| FooDB ID | FDB010792 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 131751322 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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