COENZYME A TRILITHIUM DIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H33N7O16P3S.3Li.2H2O
Molecular Weight	821.364
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of COENZYME A TRILITHIUM DIHYDRATE

Structure Search

SMILES

[Li+].[Li+].[Li+].O.O.CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)([O-])=O)N2C=NC3=C2N=CN=C3N)[C@@H](O)C(=O)NCCC(=O)NCCS

InChI

InChIKey=VYMAJVUGLWJGOO-HNWPJFPKSA-K

InChI=1S/C21H36N7O16P3S.3Li.2H2O/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;;2*1H2/q;3*+1;;/p-3/t11-,14-,15-,16+,20-;;;;;/m1...../s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

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

Molecular Formula	C21H33N7O16P3S
Molecular Weight	764.51
Charge	-3
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	Li
Molecular Weight	6.941
Charge	1
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 `Mon Mar 31 21:46:45 GMT 2025` Edited by `admin` on `Mon Mar 31 21:46:45 GMT 2025`
Record UNII	6GHL9SC2QT
Record Status	`Validated (UNII)`
Record Version

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COENZYME A TRILITHIUM DIHYDRATE

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EPA CompTox

DTXSID0046729