Micropeptin K139
AlkaPlorer ID: AK001098
Synonym: None
IUPAC Name: (3S)-4-[[(2S,5S,8S,11R,12R,15S)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Structure
SMILES: CCCCCC(O)=N[C@@H](CC(=O)O)C(O)=N[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(O)=NC2CCC(O)N(C2=O)[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C
InChI: InChI=1S/C47H74N10O13/c1-8-11-12-15-34(59)51-32(24-36(61)62)41(64)55-38-27(6)70-46(69)37(25(4)9-2)54-42(65)33(23-28-16-18-29(58)19-17-28)56(7)45(68)39(26(5)10-3)57-35(60)21-20-31(44(57)67)53-40(63)30(52-43(38)66)14-13-22-50-47(48)49/h16-19,25-27,30-33,35,37-39,58,60H,8-15,20-24H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)/t25-,26+,27+,30-,31?,32-,33-,35?,37-,38+,39-/m0/s1
InChIKey: ROTFFYYCARWRHQ-NHLUBFEDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Microcystis | Microcystaceae | Chroococcales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 987.1659999999998
TPSA？: 369.5300000000001
MolLogP？: 4.052370000000012
Number of H-Donors: 11
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|