(Q110169872)

English

[(1S)-1-carboxy-2-[2-[[(1S,2S,3S,8S)-1-hydroxy-3,8-dimethyl-5-(3-methylbut-2-enoylamino)-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]sulfinyl]-4H-imidazol-5-yl]ethyl]-trimethylazanium

group of stereoisomers with the chemical formula C₂₃H₃₄N₅O₆S⁺

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Statements

instance of

group of stereoisomers

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subclass of

organic cation

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mass

508.22243122809 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₃H₃₄N₅O₆S⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

O=C(C=C(C)C)NC1=CC(=O)C2(N1C(C)C([S+]([O-])C=3N=C(CN3)CC(C(=O)O)[N+](C)(C)C)C2O)C

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isomeric SMILES

CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@@H]([S+]([O-])C3=NCC(C[C@@H](C(=O)O)[N+](C)(C)C)=N3)[C@H](C)N12

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found in taxon

Streptomyces spinoverrucosus

1 reference

stated in

Spithioneines A and B, Two New Bohemamine Derivatives Possessing Ergothioneine Moiety from a Marine-Derived Streptomyces spinoverrucosus

Identifiers

InChI

InChI=1S/C23H33N5O6S/c1-12(2)8-18(30)26-17-10-16(29)23(4)20(31)19(13(3)27(17)23)35(34)22-24-11-14(25-22)9-15(21(32)33)28(5,6)7/h8,10,13,15,19-20,31H,9,11H2,1-7H3,(H-,26,29,30,32,33)/p+1/t13-,15-,19-,20+,23+,35?/m0/s1

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InChIKey

SQDMOVIZORCYFG-JZOJLNEJSA-O

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SQDMOVIZORCYFG-JZOJLNEJSA-O

ChEBI ID

227277

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C23H33N5O6S/c1-12(2)8-18(30)26-17-10-16(29)23(4)20(31)19(13(3)27(17)23)35(34)22-24-11-14(25-22)9-15(21(32)33)28(5,6)7/h8,10,13,15,19-20,31H,9,11H2,1-7H3,(H-,26,29,30,32,33)/p+1/t13-,15-,19-,20+,23+,35?/m0/s1

Natural Product Atlas ID

NPA029917

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

SQDMOVIZORCYFG-JZOJLNEJSA-O

(Q110169872)

[(1S)-1-carboxy-2-[2-[[(1S,2S,3S,8S)-1-hydroxy-3,8-dimethyl-5-(3-methylbut-2-enoylamino)-7-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]sulfinyl]-4H-imidazol-5-yl]ethyl]-trimethylazanium

Statements

Identifiers

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