Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028682
PROPERTIES
| NPAID | NPA028682 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Thr7]MC‐RR |
| FORMULA | C48H75N13O13 |
| MOLECULAR WEIGHT (Da) | 1042.2060 |
| ACCURATE MASS (Da) | 1041.5607 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | rubescens |
| InChIKey | IVVHVGUGWVJZKJ-VBYGUZBDSA-N |
| InChI | InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)40(65)59-34(45(70)71)18-19-37(63)61-39(29(5)62)44(69)55-28(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(64)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,39,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,64)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,61,63)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28+,29?,31-,32-,33-,34+,35+,36-,39?/m0/s1 |
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=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)NC(=O)C(C(C)O)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Welker M; Erhard M Consistency between chemotyping of single filaments of Planktothrix rubescens (cyanobacteria) by MALDI-TOF and the peptide patterns of strains determined by HPLC-MS. Journal of Mass Spectrometry 2007 42 (8) 1062-1068. | ||
|---|---|---|---|
| DOI | 10.1002/jms.1237 | PMID | 17605146 |
