[D-Asp3,(Z)-Dhb7]Microcystin-LR
AlkaPlorer ID: AK019201
Synonym: None
IUPAC Name: (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(3-methylbutyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Structure
SMILES: C/C=C1\N=C(O)CC[C@H](C(=O)O)N=C(O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@H](C(=O)O)N=C(O)[C@H](CCC(C)C)N=C(O)[C@@H](C)N=C1O
InChI: InChI=1S/C49H74N10O12/c1-9-33-44(64)53-31(7)43(63)57-36(19-17-27(2)3)46(66)59-38(48(69)70)26-41(61)55-35(16-13-23-52-49(50)51)45(65)56-34(30(6)42(62)58-37(47(67)68)21-22-40(60)54-33)20-18-28(4)24-29(5)39(71-8)25-32-14-11-10-12-15-32/h9-12,14-15,18,20,24,27,29-31,34-39H,13,16-17,19,21-23,25-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b20-18+,28-24+,33-9-/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1
InChIKey: UJXOFCVEZJEEPR-BCCFPGDPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Oscillatoria | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 995.1889999999996
TPSA？: 373.86000000000007
MolLogP？: 6.902170000000008
Number of H-Donors: 12
Number of H-Acceptors: 11
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|