Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:18:07 UTC |
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Update Date | 2016-11-09 01:18:21 UTC |
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Accession Number | CHEM026882 |
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Identification |
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Common Name | Omphalotin D |
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Class | Small Molecule |
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Description | Omphalotin D is found in mushrooms. Omphalotin D is produced by Omphalotus olearius (common chanterelle |
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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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28-[Glucosyl-(1->6)-glucosyl]oleanolate 3-arabinoside | HMDB | 3-[25-(Acetyloxy)-7,31-bis(butan-2-yl)-5,26,45-trihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,8,11,14,17,20,23,29,32,35-decaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-5,26,39,41,43-pentaen-22-yl]butan-2-yl acetic acid | HMDB |
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Chemical Formula | C73H119N13O18 |
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Average Molecular Mass | 1466.802 g/mol |
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Monoisotopic Mass | 1465.880 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3-[25-(acetyloxy)-7,31-bis(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl acetate |
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Traditional Name | 3-[25-(acetyloxy)-45-hydroxy-19-(2-hydroxypropan-2-yl)-4,10,13,28-tetraisopropyl-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-7,31-bis(sec-butyl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl acetate |
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SMILES | CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(OC(C)=O)N(C)C(=O)C(C(C)C(C)OC(C)=O)N(C)C(=O)C(N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)(C)O)C(C)C |
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InChI Identifier | InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91) |
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InChI Key | LZXREDXOPNVYFH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Macrolactam
- Pyrroloindole
- Alpha-amino acid or derivatives
- Indole
- Indole or derivatives
- Dihydroindole
- Secondary aliphatic/aromatic amine
- Dicarboxylic acid or derivatives
- Benzenoid
- Tertiary alcohol
- Pyrrolidine
- Pyrrole
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Lactam
- Carboxylic acid ester
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Amine
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | splash10-0002-0000900000-65a25a20ddc0e2c1e98c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4j-0003900000-05c78b736a72a09b07b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0540-5005900000-9117762cb679741247ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fu-1000900000-d1814f7fb9c1b742a421 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1019500000-dd3276075b37fc9382e4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7004900000-1842bc7688b5cd0b704f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-066r-0000900000-0816064e40008c089477 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-0004900000-56dec4f9e13afc05f3f7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-3102900000-b7dff163c2ba167e7d42 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0001900000-93f395940c035ea68b6c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9002600000-244ff7b19b3ed353adf7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9001100000-0a568a2fd2e1946d2d38 | 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 | HMDB0032101 |
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FooDB ID | FDB008819 |
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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 | 19051695 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 14284451 |
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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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