(Q110168847)

English

Fabclavine IIa

group of stereoisomers with the chemical formula C₆₇H₁₂₃N₁₅O₁₃

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Statements

group of stereoisomers

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chemical compound

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1,345.942478996 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₆₇H₁₂₃N₁₅O₁₃

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canonical SMILES

O=C(N)CC1NC(=O)C(NC(=O)C(NC(=O)CC(N)C(=O)O)CC2=CN=CN2)CC(=O)NC(C)C(NC1=O)C(=O)N3CCCC3C(O)CC(O)CC(=O)NCCC(O)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)C

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isomeric SMILES

CC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCC[C@@H](O)CCNC(=O)CC(O)C[C@@H](O)[C@@H]1CCCN1C(=O)C1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C[C@H](N)C(=O)O)CC(=O)NC1C

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Xenorhabdus budapestensis

1 reference

Fabclavines: bioactive peptide-polyketide-polyamino hybrids from Xenorhabdus.

Identifiers

InChI=1S/C67H123N15O13/c1-44(68)24-15-7-3-8-16-25-46(69)26-17-9-4-10-18-27-47(70)28-19-11-5-12-20-29-48(71)30-21-13-6-14-22-31-50(83)33-34-75-59(87)38-51(84)37-57(85)56-32-23-35-82(56)66(93)62-45(2)77-61(89)41-55(64(91)79-54(40-58(73)86)65(92)81-62)80-63(90)53(36-49-42-74-43-76-49)78-60(88)39-52(72)67(94)95/h42-48,50-57,62,83-85H,3-41,68-72H2,1-2H3,(H2,73,86)(H,74,76)(H,75,87)(H,77,89)(H,78,88)(H,79,91)(H,80,90)(H,81,92)(H,94,95)/t44?,45?,46?,47?,48?,50-,51?,52+,53+,54+,55-,56+,57-,62?/m1/s1

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BPJNOLJFUQBQGC-NNKNSVRNSA-N

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2 references

15 September 2022

matched by identifier from

BPJNOLJFUQBQGC-NNKNSVRNSA-N

mapping relation type

1 reference

matched by identifier from

International Chemical Identifier

InChI=1S/C67H123N15O13/c1-44(68)24-15-7-3-8-16-25-46(69)26-17-9-4-10-18-27-47(70)28-19-11-5-12-20-29-48(71)30-21-13-6-14-22-31-50(83)33-34-75-59(87)38-51(84)37-57(85)56-32-23-35-82(56)66(93)62-45(2)77-61(89)41-55(64(91)79-54(40-58(73)86)65(92)81-62)80-63(90)53(36-49-42-74-43-76-49)78-60(88)39-52(72)67(94)95/h42-48,50-57,62,83-85H,3-41,68-72H2,1-2H3,(H2,73,86)(H,74,76)(H,75,87)(H,77,89)(H,78,88)(H,79,91)(H,80,90)(H,81,92)(H,94,95)/t44?,45?,46?,47?,48?,50-,51?,52+,53+,54+,55-,56+,57-,62?/m1/s1

Natural Product Atlas ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

BPJNOLJFUQBQGC-NNKNSVRNSA-N

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