Molecule

(DMAdda3)Nodularin

AlkaPlorer ID: AK074109

Synonym: None

IUPAC Name: (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-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)[C@H](C)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)[C@H](C)C(O)=N[C@@H](C(=O)O)CCC(=O)N1C

InChI: InChI=1S/C40H58N8O10/c1-7-30-37(54)47-33(39(57)58)25(5)35(52)45-28(14-11-19-43-40(41)42)36(53)44-27(24(4)34(51)46-29(38(55)56)17-18-32(50)48(30)6)16-15-22(2)20-23(3)31(49)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,23-25,27-29,31,33,49H,11,14,17-19,21H2,1-6H3,(H,44,53)(H,45,52)(H,46,51)(H,47,54)(H,55,56)(H,57,58)(H4,41,42,43)/b16-15+,22-20+,30-7-/t23-,24-,25-,27-,28-,29+,31-,33+/m0/s1

InChIKey: PUTRVMDQKQUTHJ-LGCCCXFXSA-N

Reference

New Nodularins: A General Method for Structure Assignment

PubChem CID: 10395599

LOTUS: LTS0160656

SuperNatural Ⅲ: SN0295730-02

{

NPAtlas: NPA010875

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？: 307.40000000000003

MolLogP？: 3.889670000000006

Number of H-Donors: 10

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi