(Q105122028)

English

(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

group of stereoisomers with the chemical formula C₄₁H₆₀N₈O₁₀

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instance of

group of stereoisomers

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subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

824.4432401199999 dalton

1 reference

based on heuristic

inferred from SMILES

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

1 reference

based on heuristic

inferred from InChI

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+

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InChIKey

IXBQSRWSVIBXNC-ANPQUZCZSA-N

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PubChem CID

6437077

1 reference

matched by identifier from

InChIKey

IXBQSRWSVIBXNC-ANPQUZCZSA-N

(Q105122028)

(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

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Identifiers

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