Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00011428501 | Gold | 3 |
COMPOUND NPA028656
PROPERTIES
| NPAID | NPA028656 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-LR |
| FORMULA | C48H72N10O12 |
| MOLECULAR WEIGHT (Da) | 981.1620 |
| ACCURATE MASS (Da) | 980.5331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | VYEBKSHVYPDMQQ-MREVJOSWSA-N |
| InChI | InChI=1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
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 |
