Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:14:34 UTC |
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Update Date | 2017-12-07 18:44:05 UTC |
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HMDB ID | HMDB0061043 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 27-O-demethylrifabutin |
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Description | 27-O-demethylrifabutin is a metabolite of rifabutin. Rifabutin (Rfb) is a bactericidal antibiotic drug primarily used in the treatment of tuberculosis. The drug is a semi-synthetic derivative of rifamycin S. Its effect is based on blocking the DNA-dependent RNA-polymerase of the bacteria. It is effective against Gram-positive and some Gram-negative bacteria, but also against the highly resistant Mycobacteria, e.g. Mycobacterium tuberculosis, M. leprae and M. avium intracellulare. (Wikipedia) |
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Structure | |
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Synonyms | Not Available |
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Chemical Formula | C45H60N4O11 |
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Average Molecular Weight | 832.9781 |
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Monoisotopic Molecular Weight | 832.425858782 |
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IUPAC Name | (7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate |
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Traditional Name | (7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CN1CCC2(CC1)NC1=C3N=C(O)\C(C)=C/C=C\[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)\C=C/O[C@@]4(C)OC5=C(C4=O)C(C1=N2)=C(C(O)=C5C)C3=O |
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InChI Identifier | InChI=1S/C45H60N4O11/c1-21(2)20-49-17-15-45(16-18-49)47-33-30-31-38(54)27(8)41-32(30)42(56)44(10,60-41)58-19-14-29(51)24(5)40(59-28(9)50)26(7)37(53)25(6)36(52)22(3)12-11-13-23(4)43(57)46-35(39(31)55)34(33)48-45/h11-14,19,21-22,24-26,29,36-37,40,48,51-54H,15-18,20H2,1-10H3,(H,46,57)/b12-11-,19-14-,23-13-/t22-,24-,25+,26-,29-,36+,37+,40+,44+/m1/s1 |
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InChI Key | BZRNSFHHZZYSST-VBSJQSPRSA-N |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Azaspirodecane
- Naphthalene
- Benzofuran
- Coumaran
- Aryl alkyl ketone
- Aryl ketone
- Ketal
- Piperidine
- Benzenoid
- 3-imidazoline
- Vinylogous amide
- Vinylogous acid
- Cyclic carboximidic acid
- Ketimine
- Ketone
- Secondary alcohol
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Secondary aliphatic amine
- Enamine
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Secondary amine
- Polyol
- Organic nitrogen compound
- Hydrocarbon derivative
- Imine
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: |
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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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Spectra |
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Spectra | |
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