(Q105110044)

English

(2S)-2-[[(3S,12S)-12-[(2R)-butan-2-yl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

group of stereoisomers with the chemical formula C₄₅H₅₉N₇O₁₀

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instance of

group of stereoisomers

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subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

857.432341088 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₅H₅₉N₇O₁₀

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canonical SMILES

CCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)C(CCc2ccc(O)cc2)NC1=O

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isomeric SMILES

CC[C@@H](C)[C@@H]1NC(=O)C(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)C(CCc2ccc(O)cc2)NC1=O

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found in taxon

Anabaena

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stated in

Chemical and Genetic Diversity of Nodularia spumigena from the Baltic Sea

Romanoa

1 reference

stated in

Chemical and Genetic Diversity of Nodularia spumigena from the Baltic Sea

Identifiers

InChI

InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t28-,34?,35+,36?,37+,39+/m1/s1

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InChIKey

HRGWILAIPXJBIB-IVBCRFKBSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HRGWILAIPXJBIB-IVBCRFKBSA-N

1 reference

(Q105110044)

(2S)-2-[[(3S,12S)-12-[(2R)-butan-2-yl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

Statements

Identifiers

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