DHBmicrocystin-RR
AlkaPlorer ID: AK071620
Synonym: None
IUPAC Name: (5R,8S,11R,15S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Structure
SMILES: CC=C1N=C(O)CC[C@H](C(=O)O)N=C(O)C(C)C(/C=C/C(C)=C/C(C)C(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](CCCNC(=N)N)N=C(O)[C@@H](C)N=C1O
InChI: InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+,31-7?/t27?,28?,29-,32?,33+,34+,35-,36-,37?/m1/s1
InChIKey: JIVQGWHGELHXHV-ZAMOJNFOSA-N
Reference
A 2-amino-2-butenoic acid(Dhb)-containing microcystin isolated from Oscillatoria agardhii
PubChem CID: 139586029
LOTUS: LTS0011852
{NPAtlas: NPA010586
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Oscillatoria | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 1024.1909999999991
TPSA？: 435.7600000000001
MolLogP？: 4.7292400000000105
Number of H-Donors: 15
Number of H-Acceptors: 12
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|