| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:11:43 UTC |
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| Update Date | 2020-05-11 20:32:49 UTC |
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| BMDB ID | BMDB0004872 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Lactosylceramide (d18:1/24:1(15Z)) |
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| Description | Lactosylceramide (d18:1/24:1(15Z)) is a moderately basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (15Z)-N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enimidate | Generator |
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| Chemical Formula | C54H101NO13 |
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| Average Molecular Weight | 972.396 |
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| Monoisotopic Molecular Weight | 971.727292316 |
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| IUPAC Name | (15Z)-N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid |
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| Traditional Name | (15Z)-N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C54H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h17-18,35,37,42-45,47-54,56-58,60-64H,3-16,19-34,36,38-41H2,1-2H3,(H,55,59)/b18-17-,37-35+/t42-,43+,44+,45+,47-,48-,49+,50+,51-,52+,53+,54-/m0/s1 |
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| InChI Key | MKOKWBRPIBQYJJ-PSSITMGYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Endosome
- Membrane
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| Physical Properties |
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| State | Solid |
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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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| Synthesis Reference | Nicolaou, K. C.; Caulfield, T.; Kataoka, H.; Kumazawa, T. A practical and enantioselective synthesis of glycosphingolipids and related compounds. Total synthesis of globotriaosylceramide (Gb3). Journal of the American Chemical Society (1988), 110(23), 791 |
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