Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:26:05 UTC |
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Update Date | 2022-03-07 02:56:04 UTC |
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HMDB ID | HMDB0039077 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Lactariamide B |
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Description | Lactariamide B belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review a significant number of articles have been published on Lactariamide B. |
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Structure | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+ |
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Synonyms | Value | Source |
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(4E,8E)-N-2'-Hydroxyoctadecanoyl-2-amino-9-methyl-4,8-octadecadine-1,3-diol | HMDB | N-[(8E)-1,3-Dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanimidate | HMDB | Lactariamide b | MeSH |
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Chemical Formula | C37H71NO4 |
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Average Molecular Weight | 593.9639 |
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Monoisotopic Molecular Weight | 593.538309765 |
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IUPAC Name | N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide |
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Traditional Name | N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC |
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InChI Identifier | InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+ |
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InChI Key | SFUUTBQJLKKRBN-AQENTWCGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. |
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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 | Ceramides |
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Direct Parent | Ceramides |
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Alternative Parents | |
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Substituents | - Ceramide
- Fatty amide
- Monosaccharide
- Fatty acyl
- N-acyl-amine
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Lactariamide B,1TMS,isomer #1 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC | 4343.6 | Semi standard non polar | 33892256 | Lactariamide B,1TMS,isomer #2 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC | 4421.3 | Semi standard non polar | 33892256 | Lactariamide B,1TMS,isomer #3 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C | 4408.4 | Semi standard non polar | 33892256 | Lactariamide B,1TMS,isomer #4 | CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C | 4375.2 | Semi standard non polar | 33892256 | Lactariamide B,2TMS,isomer #1 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC | 4279.5 | Semi standard non polar | 33892256 | Lactariamide B,2TMS,isomer #2 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C | 4285.8 | Semi standard non polar | 33892256 | Lactariamide B,2TMS,isomer #3 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C | 4316.2 | Semi standard non polar | 33892256 | Lactariamide B,2TMS,isomer #4 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C | 4296.1 | Semi standard non polar | 33892256 | Lactariamide B,2TMS,isomer #5 | CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C | 4333.1 | Semi standard non polar | 33892256 | Lactariamide B,2TMS,isomer #6 | CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C | 4364.9 | Semi standard non polar | 33892256 | Lactariamide B,3TMS,isomer #1 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C | 4265.7 | Semi standard non polar | 33892256 | Lactariamide B,3TMS,isomer #2 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C | 4309.8 | Semi standard non polar | 33892256 | Lactariamide B,3TMS,isomer #3 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C | 4360.1 | Semi standard non polar | 33892256 | Lactariamide B,3TMS,isomer #4 | CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C | 4364.9 | Semi standard non polar | 33892256 | Lactariamide B,4TMS,isomer #1 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C | 4389.6 | Semi standard non polar | 33892256 | Lactariamide B,4TMS,isomer #1 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C | 4143.6 | Standard non polar | 33892256 | Lactariamide B,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC | 4678.7 | Semi standard non polar | 33892256 | Lactariamide B,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC | 4705.6 | Semi standard non polar | 33892256 | Lactariamide B,1TBDMS,isomer #3 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 4731.9 | Semi standard non polar | 33892256 | Lactariamide B,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C | 4681.1 | Semi standard non polar | 33892256 | Lactariamide B,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC | 4883.4 | Semi standard non polar | 33892256 | Lactariamide B,2TBDMS,isomer #2 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 4897.6 | Semi standard non polar | 33892256 | Lactariamide B,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C | 4824.4 | Semi standard non polar | 33892256 | Lactariamide B,2TBDMS,isomer #4 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C | 4922.1 | Semi standard non polar | 33892256 | Lactariamide B,2TBDMS,isomer #5 | CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C | 4873.6 | Semi standard non polar | 33892256 | Lactariamide B,2TBDMS,isomer #6 | CCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4898.9 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (1 TMS) - 70eV, Positive | splash10-0udr-3364469000-91d593aedf9ac9b9f391 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS ("Lactariamide B,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Lactariamide B GC-MS (TBDMS_2_6) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lactariamide B 10V, Positive-QTOF | splash10-004l-0021190000-25286f72ca732941b35e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lactariamide B 20V, Positive-QTOF | splash10-0006-1294040000-4a03c7b77280c570b48d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lactariamide B 40V, Positive-QTOF | splash10-0006-6391000000-4d10c99bc7f57e6a44d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lactariamide B 10V, Negative-QTOF | splash10-0006-0000090000-c86ea38f7b7091b46b74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lactariamide B 20V, Negative-QTOF | splash10-0006-1048090000-4b7eee0a042b2451c113 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Lactariamide B 40V, Negative-QTOF | splash10-0f6w-6193000000-c145656c2510837d6d95 | 2021-09-22 | Wishart Lab | View Spectrum |
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