Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 20:36:04 UTC |
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Update Date | 2021-09-23 20:36:04 UTC |
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HMDB ID | HMDB0302776 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Elasterol |
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Description | Elasterol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Elasterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Elasterol can be found in bitter gourd, which makes elasterol a potential biomarker for the consumption of this food product. |
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Structure | [H][C@@](C)(CC[C@@]([H])(CC)C(C)=C)C1=CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,20-23,26-27,30H,2,7-10,13-18H2,1,3-6H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H46O |
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Average Molecular Weight | 410.686 |
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Monoisotopic Molecular Weight | 410.354866101 |
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IUPAC Name | (1R,2S,5S,7S,11S,15S)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-9,13-dien-5-ol |
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Traditional Name | (1R,2S,5S,7S,11S,15S)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-9,13-dien-5-ol |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@](C)(CC[C@@]([H])(CC)C(C)=C)C1=CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C |
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InChI Identifier | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,20-23,26-27,30H,2,7-10,13-18H2,1,3-6H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1 |
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InChI Key | DKSHBTRJYGOZLX-XXEZFEIISA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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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 | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Stigmastane-skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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