(Q105122031)

English

(2Z,5R,6R,9R,12R,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-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

chemical compound

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instance of

type of chemical entity

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subclass of

(2E)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

1 reference

based on heuristic

inferred from SMILES

(2Z,5R,6S,9S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3Z,5S,6S)-6-methoxy-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

1 reference

based on heuristic

inferred from SMILES

mass

824.44324012 dalton

1 reference

1 reference

inferred from InChIKey

((6Z)-Adda3)Nodularin

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₁H₆₀N₈O₁₀

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canonical SMILES

CC=C1C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C

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isomeric 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](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C

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found in taxon

Nostoc

1 reference

stated in

Production of High Amounts of Hepatotoxin Nodularin and New Protease Inhibitors Pseudospumigins by the Brazilian Benthic Nostoc sp. CENA543.

Identifiers

InChI

InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26+,28+,29+,30+,32-,34+/m0/s1

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InChIKey

IXBQSRWSVIBXNC-OEWCFBRQSA-N

0 references

2 references

15 September 2022

matched by identifier from

InChIKey

IXBQSRWSVIBXNC-OEWCFBRQSA-N

1 reference

(Q105122031)

(2Z,5R,6R,9R,12R,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-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

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