LACTOPEROXIDASE HEME

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C43H44N6O12.C6H9N3O2.Fe
Molecular Weight	1047.842
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Fe++].N[C@@H](CC1=CNC=N1)C(O)=O.CC2=C(CCC(O)=O)C3=NC2=CC4=C(COC(=O)CC[C@H](N)C(O)=O)C(C=C)=C([N-]4)C=C5N=C(C=C6[N-]C(=C3)C(CCC(O)=O)=C6COC(=O)C[C@H](N)C(O)=O)C(C=C)=C5C

InChI

InChIKey=YFMSTPIIRRHNOJ-XRUWEVMPSA-L

InChI=1S/C43H46N6O12.C6H9N3O2.Fe/c1-5-22-20(3)30-14-33-23(6-2)26(18-60-40(54)12-9-28(44)42(56)57)36(48-33)15-31-21(4)24(7-10-38(50)51)34(47-31)17-35-25(8-11-39(52)53)27(37(49-35)16-32(22)46-30)19-61-41(55)13-29(45)43(58)59;7-5(6(10)11)1-4-2-8-3-9-4;/h5-6,14-17,28-29H,1-2,7-13,18-19,44-45H2,3-4H3,(H6,46,47,48,49,50,51,52,53,56,57,58,59);2-3,5H,1,7H2,(H,8,9)(H,10,11);/q;;+2/p-2/b30-14-,31-15-,32-16-,33-14-,34-17-,35-17-,36-15-,37-16-;;/t28-,29-;5-;/m00./s1

HIDE SMILES / InChI

Molecular Formula	Fe
Molecular Weight	55.845
Charge	2
Count

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

Molecular Formula	C6H8N3O2
Molecular Weight	154.1466
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C43H43N6O12
Molecular Weight	835.8345
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:50:15 GMT 2023` Edited by `admin` on `Sat Dec 16 14:50:15 GMT 2023`
Record UNII	12YL4R09C2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

LACTOPEROXIDASE HEME

Common Name

English

Code System Code Type Description

FDA UNII

12YL4R09C2

Created by admin on Sat Dec 16 14:50:15 GMT 2023 , Edited by admin on Sat Dec 16 14:50:15 GMT 2023

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