![LMC-1-6;1-O-(BETA-D-GLUCOPYRANOSYL)-(2S,3R,4E)-2-[(2R)-2-HYDROXY-DOCOSANOYLAMINO]-14-METHYL-4-HEXADECENE-1,3-DIOL](/api/spectrum/8vbG517n7qO/structure.png?h=300&w=458 "LMC-1-6;1-O-(BETA-D-GLUCOPYRANOSYL)-(2S,3R,4E)-2-[(2R)-2-HYDROXY-DOCOSANOYLAMINO]-14-METHYL-4-HEXADECENE-1,3-DIOL")
| SpectraBase Compound ID | Ff8iEDD9axC |
|---|---|
| InChI | InChI=1S/C45H87NO9/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-26-23-21-20-22-25-28-31-36(3)5-2/h29,32,36-43,45,47-52H,4-28,30-31,33-35H2,1-3H3,(H,46,53)/b32-29+/t36?,37-,38+,39-,40-,41-,42+,43-,45-/m0/s1 |
| InChIKey | ROTYLZZYYWCXHR-NKYPHCDESA-N |
| Mol Weight | 786.2 g/mol |
| Molecular Formula | C45H87NO9 |
| Exact Mass | 785.638083 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8vbG517n7qO |
|---|---|
| Name | LMC-1-6;1-O-(BETA-D-GLUCOPYRANOSYL)-(2S,3R,4E)-2-[(2R)-2-HYDROXY-DOCOSANOYLAMINO]-14-METHYL-4-HEXADECENE-1,3-DIOL |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C45H87NO9 |
| InChI | InChI=1S/C45H87NO9/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-26-23-21-20-22-25-28-31-36(3)5-2/h29,32,36-43,45,47-52H,4-28,30-31,33-35H2,1-3H3,(H,46,53)/b32-29+/t36?,37-,38+,39-,40-,41-,42+,43-,45-/m0/s1 |
| InChIKey | ROTYLZZYYWCXHR-NKYPHCDESA-N |
| Literature Reference Author | S.KAWATAKE,K.NAKAMURA,M.INAGAKI,R.HIGUCHI |
| Literature Reference Citation | CHEM.PHARM.BULL.,50,1091(2002) |
| Literature Reference DOI | 10.1248/cpb.50.1091 |
| Molecular Weight | 786.187 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMS6668 |