(Q105208887)

English

PHDNRQWSNXDWOT-RUWJBGHDSA-N

group of stereoisomers with the chemical formula C₄₉H₈₅N₁₁O₁₇S

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Statements

instance of

group of stereoisomers

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subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

1,131.58456126 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₉H₈₅N₁₁O₁₇S

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canonical SMILES

CC=C1NC(=O)C(CN)NC(=O)C(CO)NC(=O)C(NC(=O)C(CS(=O)(=O)O)NC(=O)CC(=O)CCCCCCCCC(C)CC)C(C)OC(=O)CN(C)C(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C(C)C)NC1=O

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isomeric SMILES

C/C=C1\NC(=O)C(CN)NC(=O)C(CO)NC(=O)C(NC(=O)C(CS(=O)(=O)O)NC(=O)CC(=O)CCCCCCCCC(C)CC)C(C)OC(=O)CN(C)C(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C(C)C)NC1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C49H85N11O17S/c1-8-29(5)18-14-12-10-11-13-15-19-31(63)22-38(64)52-37(27-78(74,75)76)46(70)59-41-30(6)77-39(65)24-60(7)49(73)33(20-16-17-21-50)54-44(68)35(25-61)56-47(71)40(28(3)4)58-42(66)32(9-2)53-43(67)34(23-51)55-45(69)36(26-62)57-48(41)72/h9,28-30,33-37,40-41,61-62H,8,10-27,50-51H2,1-7H3,(H,52,64)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,59,70)(H,74,75,76)/b32-9-

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InChIKey

PHDNRQWSNXDWOT-RUWJBGHDSA-N

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3 references

26 December 2021

15 September 2022

matched by identifier from

InChIKey

PHDNRQWSNXDWOT-RUWJBGHDSA-N

1 reference

(Q105208887)

PHDNRQWSNXDWOT-RUWJBGHDSA-N

Statements

Identifiers

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