HEME CYSTEINE COMPLEX

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H32N4O4.C3H6NO2S.Fe.H2O
Molecular Weight	754.653
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.[Fe+3].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=JXTUVEVPOSTTCZ-BCZCOZCKSA-K

InChI=1S/C34H34N4O4.C3H7NO2S.Fe.H2O/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;;/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);;1H2/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	HO
Molecular Weight	17.0073
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C34H33N4O4
Molecular Weight	561.6502
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:05:13 GMT 2023` Edited by `admin` on `Sat Dec 16 15:05:13 GMT 2023`
Record UNII	XW1PA2GTW0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

HEME CYSTEINE COMPLEX

Common Name

English

Code System Code Type Description

FDA UNII

XW1PA2GTW0

Created by admin on Sat Dec 16 15:05:13 GMT 2023 , Edited by admin on Sat Dec 16 15:05:13 GMT 2023

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