Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028655
PROPERTIES
| NPAID | NPA028655 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 48 |
| NAME | [D-Asp3,Dha7]MC-RR |
| FORMULA | C47H71N13O12 |
| MOLECULAR WEIGHT (Da) | 1010.1640 |
| ACCURATE MASS (Da) | 1009.5345 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | UWKDRDKCWDBPNK-WXJJDZFKSA-N |
| InChI | InChI=1S/C47H71N13O12/c1-25(22-26(2)36(72-6)23-30-12-8-7-9-13-30)16-17-31-27(3)39(63)59-34(44(68)69)18-19-37(61)54-28(4)40(64)55-29(5)41(65)58-33(15-11-21-53-47(50)51)43(67)60-35(45(70)71)24-38(62)56-32(42(66)57-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-27,29,31-36H,4,10-11,14-15,18-21,23-24H2,1-3,5-6H3,(H,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)(H,70,71)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,29+,31-,32-,33-,34+,35+,36-/m0/s1 |
| SMILES | C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Krishnamurthy T; Szafraniec L; Hunt DF; Shabanowitz J; Yates JR; Hauer CR; Carmichael WW; Skulberg O; Codd GA; Missler S Structural characterization of toxic cyclic peptides from blue-green algae by tandem mass spectrometry. Proceedings of the National Academy of Sciences of the United States of America 1989 86 (3) 770-774. | ||
|---|---|---|---|
| DOI | 10.1073/pnas.86.3.770 | PMID | 2492662 |
