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Details

Stereochemistry ABSOLUTE
Molecular Formula C34H32N4O4.C3H6NO2S.Fe.O2
Molecular Weight 768.636
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HEME-CYSTEINE (OXIDIZED)

SMILES

[Fe+3].O=O.N[C@@H](C[S-])C(O)=O.CC1=C(CCC(O)=O)C2=CC3=NC(=CC4=C(C)C(C=C)=C([N-]4)C=C5N=C(C=C1[N-]2)C(C=C)=C5C)C(C)=C3CCC(O)=O

InChI

InChIKey=DZJRTDJKFWWBGI-BCZCOZCKSA-K
InChI=1S/C34H34N4O4.C3H7NO2S.Fe.O2/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;4-2(1-7)3(5)6;;1-2/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);2,7H,1,4H2,(H,5,6);;/q;;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;;/t;2-;;/m.0../s1

HIDE SMILES / InChI

Molecular Formula C3H6NO2S
Molecular Weight 120.15
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula Fe
Molecular Weight 55.845
Charge 3
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula O2
Molecular Weight 31.9988
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C34H32N4O4
Molecular Weight 560.6423
Charge -2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 05:16:49 UTC 2023
Edited
by admin
on Sat Dec 16 05:16:49 UTC 2023
Record UNII
G0HAF1JK3T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HEME-CYSTEINE (OXIDIZED)
Common Name English
FERRATE(3-), (L-CYSTEINATO-N)(7,12-DIETHENYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(4-)-N21,N22,N23,N24)HYDROXY-, TRIHYDROGEN, (OC-6-63)-
Common Name English
Code System Code Type Description
FDA UNII
G0HAF1JK3T
Created by admin on Sat Dec 16 05:16:49 UTC 2023 , Edited by admin on Sat Dec 16 05:16:49 UTC 2023
PRIMARY
CAS
66094-52-8
Created by admin on Sat Dec 16 05:16:49 UTC 2023 , Edited by admin on Sat Dec 16 05:16:49 UTC 2023
PRIMARY