Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA004216
PROPERTIES
| NPAID | NPA004216 |
|---|---|
| CLUSTER ID | 333 |
| NODE ID | 302 |
| NAME | L-Phe-D-MeAsp(β)-L-Arg-Adda-D-Glu(γ)-Mdha-D-Ala-OH |
| FORMULA | C52H74N10O13 |
| MOLECULAR WEIGHT (Da) | 1047.2210 |
| ACCURATE MASS (Da) | 1046.5437 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nodularia |
| ORIGIN SPECIES | spumigena |
| InChIKey | XRXBRZUIHOEFDK-VWLIMPBISA-N |
| InChI | InChI=1S/C52H74N10O13/c1-30(26-31(2)42(74-7)28-36-18-13-10-14-19-36)21-22-38(32(3)45(66)60-40(23-24-43(63)64)50(71)62(6)34(5)46(67)57-33(4)51(72)73)58-48(69)39(20-15-25-56-52(54)55)59-49(70)41(29-44(65)75-8)61-47(68)37(53)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,31-33,37-42H,5,15,20,23-25,27-29,53H2,1-4,6-8H3,(H,57,67)(H,58,69)(H,59,70)(H,60,66)(H,61,68)(H,63,64)(H,72,73)(H4,54,55,56)/b22-21+,30-26+/t31-,32-,33-,37-,38+,39-,40+,41+,42-/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)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)N)[C@H](CC2=CC=CC=C2)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 | - |
