(D-Asp1)Nodularin
AlkaPlorer ID: AK074114
Synonym: None
IUPAC Name: (2Z,5R,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,13-dimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Structure
SMILES: C/C=C1/C(O)=N[C@@H](C(=O)O)CC(O)=N[C@@H](CCCNC(=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
InChI: InChI=1S/C40H58N8O10/c1-7-31-37(53)47-30(39(56)57)22-33(49)44-28(14-11-19-43-40(41)42)36(52)45-27(25(4)35(51)46-29(38(54)55)17-18-34(50)48(31)5)16-15-23(2)20-24(3)32(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,24-25,27-30,32H,11,14,17-19,21-22H2,1-6H3,(H,44,49)(H,45,52)(H,46,51)(H,47,53)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,23-20+,31-7-/t24-,25-,27-,28-,29+,30+,32-/m0/s1
InChIKey: XCXOONWZLHJQJA-RKKFSPRGSA-N
Reference
New Nodularins: A General Method for Structure Assignment
PubChem CID: 10056208
LOTUS: LTS0034171
SuperNatural Ⅲ: SN0426760-02
{NPAtlas: NPA019104
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nodularia spumigena | Nodularia | Aphanizomenonaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 810.9499999999999
TPSA？: 296.40000000000003
MolLogP？: 4.297770000000007
Number of H-Donors: 9
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|