Details
Stereochemistry | ABSOLUTE |
Molecular Formula | C9H11NO2.C5H8NO4.C4H6NO4.Ca |
Molecular Weight | 483.483 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 3 / 3 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
[Ca++].N[C@@H](CC([O-])=O)C(O)=O.N[C@@H](CCC([O-])=O)C(O)=O.N[C@@H](CC1=CC=CC=C1)C(O)=O
InChI
InChIKey=QQCJNBOKJMYUEC-SHZGYTHCSA-L
InChI=1S/C9H11NO2.C5H9NO4.C4H7NO4.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7;/h1-5,8H,6,10H2,(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H,6,7)(H,8,9);/q;;;+2/p-2/t8-;3-;2-;/m000./s1
Molecular Formula | C9H11NO2 |
Molecular Weight | 165.1891 |
Charge | 0 |
Count |
|
Stereochemistry | ABSOLUTE |
Additional Stereochemistry | No |
Defined Stereocenters | 1 / 1 |
E/Z Centers | 0 |
Optical Activity | UNSPECIFIED |
Molecular Formula | C5H9NO4 |
Molecular Weight | 147.1293 |
Charge | 0 |
Count |
|
Stereochemistry | ABSOLUTE |
Additional Stereochemistry | No |
Defined Stereocenters | 1 / 1 |
E/Z Centers | 0 |
Optical Activity | UNSPECIFIED |
Molecular Formula | Ca |
Molecular Weight | 40.078 |
Charge | 2 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Molecular Formula | C4H5NO4 |
Molecular Weight | 131.0868 |
Charge | -2 |
Count |
|
Stereochemistry | ABSOLUTE |
Additional Stereochemistry | No |
Defined Stereocenters | 1 / 1 |
E/Z Centers | 0 |
Optical Activity | UNSPECIFIED |
Approval Year
Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 15:01:44 GMT 2023
by
admin
on
Sat Dec 16 15:01:44 GMT 2023
|
Record UNII |
V0D0KD6LD9
|
Record Status |
Validated (UNII)
|
Record Version |
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-
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139593429
Created by
admin on Sat Dec 16 15:01:44 GMT 2023 , Edited by admin on Sat Dec 16 15:01:44 GMT 2023
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PRIMARY | |||
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V0D0KD6LD9
Created by
admin on Sat Dec 16 15:01:44 GMT 2023 , Edited by admin on Sat Dec 16 15:01:44 GMT 2023
|
PRIMARY |