(Q104250737)

English

decanoyl-DL-Trp-DL-Asn-DL-Asp-DL-xiThr(1)-Gly-DL-Orn-D-Asp-DL-Ala-DL-Asp-Gly-Ser-D-Glu(3-Me)-D-Asp(Ph(2-NH2))-(1)

group of stereoisomers with the chemical formula C₇₂H₁₀₁N₁₇O₂₆

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Statements

group of stereoisomers

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biogenic cyclopeptide

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biogenic cyclopeptide

1,619.710366352 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₇₂H₁₀₁N₁₇O₂₆

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canonical SMILES

CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=O)O)C(=O)NC(CC(=O)c2ccccc2N)C(=O)OC1C

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isomeric SMILES

CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)N[C@H](CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(C)CC(=O)O)C(=O)N[C@H](CC(=O)c2ccccc2N)C(=O)OC1C

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Identifiers

InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35?,36?,37?,43?,44?,45?,46?,47-,48?,49-,50+,60-,61?/m1/s1

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DOAKLVKFURWEDJ-JSBMIFCTSA-N

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2 references

26 December 2021

15 September 2022

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15 September 2022

UniChem compound ID

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