(Q27127322)

English

ferriheme a(1-)

chemical compound

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Statements

instance of

group of stereoisomers

0 references

subclass of

heme A

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mass

850.3398215279102 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₉H₅₄FeN₄O₆⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3]

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isomeric SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3]

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Identifiers

InChI

InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-4/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?;

1 reference

reference URL

https://pubchem.ncbi.nlm.nih.gov/compound/49792068

retrieved

April 2018

InChIKey

HIXFOFPPNIASLP-ONCSLILDSA-J

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HIXFOFPPNIASLP-PRYGPKJJSA-J

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stated in

ChEBI release 2020-09-01

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reason for deprecated rank

withdrawn identifier value

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ChEBI ID

60532

mapping relation type

exact match

1 reference

stated in

ChEBI release 2021-03-01

(Q27127322)

ferriheme a(1-)

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