(Q105370852)

English

Micropeptin KB1048

chemical compound

In more languages

Statements

type of chemical entity

0 references

Methyl 4-[[2,8-di(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoate

1 reference

based on heuristic

inferred from SMILES

1,048.536010204 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₉H₇₇ClN₁₀O₁₃

0 references

canonical SMILES

CCCCCC(=O)NC(CC(=O)OC)C(=O)NC1C(=O)NC(CCCNC(=N)N)C(=O)NC2CCC(OC)N(C2=O)C(C(C)CC)C(=O)N(C)C(Cc2ccc(O)c(Cl)c2)C(=O)NC(C(C)CC)C(=O)OC1C

0 references

isomeric SMILES

CCCCCC(=O)N[C@H](CC(=O)OC)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@@H](OC)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H]1C

0 references

1 reference

New prenylated aeruginosin, microphycin, anabaenopeptin and micropeptin analogues from a Microcystis bloom material collected in Kibbutz Kfar Blum, Israel

Identifiers

InChI=1S/C49H77ClN10O13/c1-10-13-14-17-36(62)54-33(25-38(63)72-9)43(65)58-40-28(6)73-48(70)39(26(4)11-2)57-44(66)34(24-29-18-20-35(61)30(50)23-29)59(7)47(69)41(27(5)12-3)60-37(71-8)21-19-32(46(60)68)56-42(64)31(55-45(40)67)16-15-22-53-49(51)52/h18,20,23,26-28,31-34,37,39-41,61H,10-17,19,21-22,24-25H2,1-9H3,(H,54,62)(H,55,67)(H,56,64)(H,57,66)(H,58,65)(H4,51,52,53)/t26-,27+,28+,31+,32+,33-,34+,37-,39+,40+,41+/m1/s1

0 references

ZBTUUKPQIAJGEH-OXWULJHXSA-N

0 references

1 reference

15 September 2022

mapping relation type

1 reference

matched by identifier from

International Chemical Identifier

InChI=1S/C49H77ClN10O13/c1-10-13-14-17-36(62)54-33(25-38(63)72-9)43(65)58-40-28(6)73-48(70)39(26(4)11-2)57-44(66)34(24-29-18-20-35(61)30(50)23-29)59(7)47(69)41(27(5)12-3)60-37(71-8)21-19-32(46(60)68)56-42(64)31(55-45(40)67)16-15-22-53-49(51)52/h18,20,23,26-28,31-34,37,39-41,61H,10-17,19,21-22,24-25H2,1-9H3,(H,54,62)(H,55,67)(H,56,64)(H,57,66)(H,58,65)(H4,51,52,53)/t26-,27+,28+,31+,32+,33-,34+,37-,39+,40+,41+/m1/s1

UniChem compound ID

1 reference

Natural Product Atlas ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

ZBTUUKPQIAJGEH-OXWULJHXSA-N

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