| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:27:12 UTC |
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| Update Date | 2020-04-22 15:47:11 UTC |
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| BMDB ID | BMDB0011894 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Ganglioside GM2 (d18:0/12:0) |
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| Description | Ganglioside GM2 (d18:0/12:0) belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Based on a literature review a significant number of articles have been published on Ganglioside GM2 (d18:0/12:0). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate | Generator, HMDB |
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| Chemical Formula | C62H112N2O26 |
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| Average Molecular Weight | 1301.5505 |
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| Monoisotopic Molecular Weight | 1300.750331766 |
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| IUPAC Name | (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
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| Traditional Name | (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C62H112N2O26/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-40(71)39(64-46(74)28-26-24-22-19-14-12-10-8-6-2)35-83-59-52(79)51(78)54(44(33-67)85-59)87-60-53(80)57(55(45(34-68)86-60)88-58-38(29-36(3)69)48(75)50(77)43(32-66)84-58)90-62(61(81)82)30-41(72)47(63-37(4)70)56(89-62)49(76)42(73)31-65/h38-45,47-60,65-68,71-73,75-80H,5-35H2,1-4H3,(H,63,70)(H,64,74)(H,81,82)/t38-,39+,40-,41+,42-,43-,44-,45-,47-,48-,49-,50+,51-,52-,53-,54-,55+,56?,57-,58+,59-,60+,62+/m1/s1 |
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| InChI Key | UKUHZABZYBYURP-UEJXXIOUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Sphingolipids |
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| Sub Class | Glycosphingolipids |
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| Direct Parent | Glycosphingolipids |
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| Alternative Parents | |
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| Substituents | - Glycosphingolipid
- Oligosaccharide
- N-acylneuraminic acid
- N-acylneuraminic acid or derivatives
- Neuraminic acid
- Fatty acyl glycoside
- C-glucuronide
- Alkyl glycoside
- Glycosyl compound
- C-glycosyl compound
- O-glycosyl compound
- Ketal
- Fatty amide
- Fatty acyl
- Pyran
- N-acyl-amine
- Oxane
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Ketone
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Primary alcohol
- Organopnictogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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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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