(Q104909388)

English

Berninamycin D

group of stereoisomers with the chemical formula C₄₅H₄₅N₁₃O₁₃S

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instance of

group of stereoisomers

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1 reference

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biogenic cyclopeptide

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inferred from

biogenic cyclopeptide

mass

1,007.2980495 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₅H₄₅N₁₃O₁₃S

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canonical SMILES

C=C1NC(=O)c2nc(oc2C)C(=C)NC(=O)C(C(C)(C)O)NC(=O)C(=C)NC(=O)c2nc(oc2C)C(=CC)NC(=O)C(C(C)O)NC(=O)c2csc(n2)-c2ccc(C(N)=O)nc2-c2coc(n2)C(=C)NC1=O

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isomeric SMILES

C=C1NC(=O)c2nc(oc2C)C(=C)NC(=O)C(C(C)(C)O)NC(=O)C(=C)NC(=O)c2nc(oc2C)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c2csc(n2)-c2ccc(C(N)=O)nc2-c2coc(n2)C(=C)NC1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C45H45N13O13S/c1-11-24-43-57-30(22(8)71-43)39(66)48-17(3)35(62)58-32(45(9,10)68)40(67)50-19(5)42-56-29(21(7)70-42)38(65)47-16(2)34(61)49-18(4)41-53-26(14-69-41)31-23(12-13-25(51-31)33(46)60)44-54-27(15-72-44)36(63)55-28(20(6)59)37(64)52-24/h11-15,20,28,32,59,68H,2-5H2,1,6-10H3,(H2,46,60)(H,47,65)(H,48,66)(H,49,61)(H,50,67)(H,52,64)(H,55,63)(H,58,62)/b24-11+

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InChIKey

ACYFBJUVNSGWDG-BHGWPJFGSA-N

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1 reference

15 September 2022

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15 September 2022

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(Q104909388)

Berninamycin D

Statements

Identifiers

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