(Q103815986)

English

cyclo[Abu(2,3-dehydro)-DL-xiThr-DL-hTyr(Me)-DL-Pro-Unk-DL-Gln-Gly-DL-Pro-DL-Pro-DL-xiIle-DL-Ser]

group of stereoisomers with the chemical formula C₆₂H₉₆N₁₂O₁₉

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Statements

group of stereoisomers

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biogenic cyclopeptide

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biogenic cyclopeptide

1,313.4971 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₆₂H₉₆N₁₂O₁₉

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canonical SMILES

CC=C1NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(O)C(CC(O)CC(O)C(O)CC(C)C)NC(=O)C2CCCN2C(=O)C(CCc2ccc(OC)cc2)NC(=O)C(C(C)O)NC1=O

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Identifiers

InChI=1S/C62H96N12O19/c1-8-33(5)50-58(88)69-42(31-75)55(85)65-38(9-2)54(84)71-51(34(6)76)59(89)67-40(21-18-35-16-19-37(93-7)20-17-35)61(91)73-25-10-13-43(73)56(86)68-41(28-36(77)29-47(79)46(78)27-32(3)4)52(82)60(90)66-39(22-23-48(63)80)53(83)64-30-49(81)72-24-12-15-45(72)62(92)74-26-11-14-44(74)57(87)70-50/h9,16-17,19-20,32-34,36,39-47,50-52,75-79,82H,8,10-15,18,21-31H2,1-7H3,(H2,63,80)(H,64,83)(H,65,85)(H,66,90)(H,67,89)(H,68,86)(H,69,88)(H,70,87)(H,71,84)

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ACFCYNJDAMJVRV-UHFFFAOYSA-N

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1 reference

15 September 2022

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