(Q104171942)

English

Pelgipeptin B

group of stereoisomers with the chemical formula C₅₃H₉₀N₁₂O₁₂

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Statements

instance of

group of stereoisomers

0 references

subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

1,086.68011632 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₅₃H₉₀N₁₂O₁₂

0 references

canonical SMILES

CCC(C)C1NC(=O)C(CCN)NC(=O)CC(C(C)C)OC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O

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found in taxon

Paenibacillus elgii

1 reference

stated in

Isolation and partial characterization of antibiotics produced by Paenibacillus elgii B69.

Identifiers

InChI

InChI=1S/C53H90N12O12/c1-11-32(10)44-52(75)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)64-43(31(8)9)51(74)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41(30(6)7)26-42(67)57-34(17-20-54)46(69)65-44/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,75)(H,60,73)(H,61,68)(H,62,74)(H,63,72)(H,64,70)(H,65,69)

0 references

InChIKey

MPFVYQZRZAOSRX-UHFFFAOYSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

MPFVYQZRZAOSRX-UHFFFAOYSA-N

ChEBI ID

219913

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C53H90N12O12/c1-11-32(10)44-52(75)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)64-43(31(8)9)51(74)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41(30(6)7)26-42(67)57-34(17-20-54)46(69)65-44/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,75)(H,60,73)(H,61,68)(H,62,74)(H,63,72)(H,64,70)(H,65,69)

1 reference

Natural Product Atlas ID

NPA020372

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

MPFVYQZRZAOSRX-UHFFFAOYSA-N

(Q104171942)

Pelgipeptin B

Statements

Identifiers

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