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Compounds

COMPOUND NPA027561

STRUCTURE
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PROPERTIES
NPAID NPA027561
CLUSTER ID 50
NODE ID 46
NAME [D-Asp3]MC-YR
FORMULA C51H70N10O13
MOLECULAR WEIGHT (Da) 1031.1780
ACCURATE MASS (Da) 1030.5124
ORIGIN ORGANISM TYPE Bacterium
ORIGIN GENUS Unknown
ORIGIN SPECIES sp.
InChIKey QZMBFAWAEGLVMI-XAIZWMDNSA-N
InChI InChI=1S/C51H70N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-20,24,29-31,36-41,62H,5,11,14,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1
SMILES C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)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 Namikoshi M; Sivonen K; Evans WR; Sun F; Carmichael WW; Rinehart KL Isolation and structures of microcystins from a cyanobacterial water bloom (Finland). Toxicon 1992 30 (11) 1473-1479.
DOI 10.1016/0041-0101(92)90523-8 PMID 1485342
ORIGINAL ISOLATION TAXONOMY
RANK NAME DB LINK NCBI
Domain Bacteria LPSN 2
Phylum Cyanobacteria LPSN 1117
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