Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001996
PROPERTIES
| NPAID | NPA001996 |
|---|---|
| CLUSTER ID | 333 |
| NODE ID | 302 |
| NAME | Adda-D-Glu(γ)-Mdha-D-Ala-L-Leu-D-MeAsp(β)-L-Arg-OH |
| FORMULA | C49H76N10O13 |
| MOLECULAR WEIGHT (Da) | 1013.2040 |
| ACCURATE MASS (Da) | 1012.5593 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nodularia |
| ORIGIN SPECIES | spumigena |
| InChIKey | MDLRMBQBQKNBKL-FDEKQDHZSA-N |
| InChI | InChI=1S/C49H76N10O13/c1-26(2)23-37(45(66)58-40(48(70)71)30(6)42(63)56-36(47(68)69)17-14-22-53-49(51)52)57-43(64)31(7)54-44(65)32(8)59(9)46(67)35(20-21-39(60)61)55-41(62)29(5)34(50)19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,65)(H,55,62)(H,56,63)(H,57,64)(H,58,66)(H,60,61)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35+,36-,37-,38-,40+/m0/s1 |
| SMILES | C[C@@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)N)[C@H](CC1=CC=CC=C1)OC |
ORIGINAL ISOLATION REFERENCE
| CITATION | Choi, Byoung Wook; Namikoshi, Michio; Sun, Furong; Rinehart, Kenneth L.; Carmichael, Wayne W.; Kaup, Anne M.; Evans, William R.; Beasley, Val R. Isolation of linear peptides related to the hepatotoxins nodularin and microcystins Tetrahedron Letters 1993 34 (49) 7881-7884. | ||
|---|---|---|---|
| DOI | 10.1016/s0040-4039(00)61500-9 | PMID | - |
