![[ASPARTYL-(9-ACETOXY-3-AMINO-10-PHENYL-2,6,8-TRIMETHYLDECA-4,6-DIENOIC-ACID)-DEHYDROBUTYRINE-(2-AMINO-2-BUTENOIC-ACID)]-MICROCYSTIN-LR](/api/spectrum/fga8lrEfLQ/structure.png?h=300&w=458 "[ASPARTYL-(9-ACETOXY-3-AMINO-10-PHENYL-2,6,8-TRIMETHYLDECA-4,6-DIENOIC-ACID)-DEHYDROBUTYRINE-(2-AMINO-2-BUTENOIC-ACID)]-MICROCYSTIN-LR")
| SpectraBase Compound ID | 2mT7bXKgW4f |
|---|---|
| InChI | InChI=1S/C49H72N10O13/c1-9-33-44(65)53-30(7)43(64)58-37(22-26(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-13-21-52-49(50)51)45(66)56-34(29(6)42(63)57-36(47(68)69)19-20-40(61)54-33)18-17-27(4)23-28(5)39(72-31(8)60)24-32-14-11-10-12-15-32/h9-12,14-15,17-18,23,26,28-30,34-39H,13,16,19-22,24-25H2,1-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+,33-9-/t28-,29-,30+,34+,35+,36+,37+,38-,39-/m1/s1 |
| InChIKey | LTHMLXBUIQLYAJ-GLFKYSFWSA-N |
| Mol Weight | 1009.2 g/mol |
| Molecular Formula | C49H72N10O13 |
| Exact Mass | 1008.528032 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | fga8lrEfLQ |
|---|---|
| Name | [ASPARTYL-(9-ACETOXY-3-AMINO-10-PHENYL-2,6,8-TRIMETHYLDECA-4,6-DIENOIC-ACID)-DEHYDROBUTYRINE-(2-AMINO-2-BUTENOIC-ACID)]-MICROCYSTIN-LR |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C49H72N10O13 |
| InChI | InChI=1S/C49H72N10O13/c1-9-33-44(65)53-30(7)43(64)58-37(22-26(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-13-21-52-49(50)51)45(66)56-34(29(6)42(63)57-36(47(68)69)19-20-40(61)54-33)18-17-27(4)23-28(5)39(72-31(8)60)24-32-14-11-10-12-15-32/h9-12,14-15,17-18,23,26,28-30,34-39H,13,16,19-22,24-25H2,1-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+,33-9-/t28-,29-,30+,34+,35+,36+,37+,38-,39-/m1/s1 |
| InChIKey | LTHMLXBUIQLYAJ-GLFKYSFWSA-N |
| Literature Reference Author | K.A.BEATTIE,K.KAYA,T.SANO,G.A.CODD |
| Literature Reference Citation | PHYTOCHEM.,47,1289(1998) |
| Literature Reference DOI | 10.1016/S0031-9422(97)00769-3 |
| Molecular Weight | 1009.170 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWMS573 |