(Q105323578)

English

[(2S,3aR,6R,7aR)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate

chemical compound

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type of chemical entity

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subclass of

[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate

1 reference

based on heuristic

inferred from SMILES

[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate

1 reference

1 reference

654.304698052 dalton

1 reference

2 references

inferred from InChIKey

1 reference

C₂₉H₄₆N₆O₉S

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canonical SMILES

CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NCCCCNC(=N)N)CC2CCC(OS(=O)(=O)O)CC21

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isomeric SMILES

CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@@H]2C[C@H]1C(=O)NCCCCNC(=N)N

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found in taxon

Microcystis aeruginosa

1 reference

stated in

Aeruginosins 98-A and B, trypsin inhibitors from the blue-green alga Microcystis aeruginosa (NIES-98)

Identifiers

InChI

InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21-,22-,23+,24-,25-/m1/s1

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InChIKey

WZVRXEOKWMIDDV-VUXMZGJBSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WZVRXEOKWMIDDV-VUXMZGJBSA-N

(Q105323578)

[(2S,3aR,6R,7aR)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate

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