(E)-Dhb-microcystin-HilR
AlkaPlorer ID: AK052813
Synonym: None
IUPAC Name: (2E,5R,8S,11R,15S,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-[(2S)-2-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(/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](C[C@@H](C)CC)N=C(O)[C@@H](C)N=C1O
InChI: InChI=1S/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34?,35-,36+,37-,38+,39-/m0/s1
InChIKey: CJBURLKHSGYKKJ-LTCXHXEJSA-N
Reference
A Dhb-microcystin from the filamentous cyanobacterium Planktothrix rubescens
PubChem CID: 139588326
LOTUS: LTS0169894
{NPAtlas: NPA018753
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Planktothrix rubescens | Planktothrix | Microcoleaceae | 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 |
|---|