Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13424
- Core Entity Id
- 18090
- Source Entity Count
- 1
- Preferred Name
- Calcium citrate
- Name En
- Pubchem Id
- 13136
- Smiles Canonical
- C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
- Molecular Formula
- C12H10Ca3O14
- Molecular Weight
- 498.4320
- Inchikey
- FNAQSUUGMSOBHW-UHFFFAOYSA-H
- Inchi
- InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
- Isomeric Smiles
- C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
- Cas Id
- Ob Score
- Mol Logp
- -11.6476
- Num H Donors
- 2
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcium Citrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Calcium Citrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calcium citrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calcium citrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calcium citrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)
Role
alias
Source
itcmdb_public
Preferred
No
Name
813-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
813-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acicontral
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acicontral
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcitrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calcitrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium Citrate anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calcium Citrate anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium citrate, tribasic
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium citrate, tribasic
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRICALCIUM CITRATE
Role
alias
Source
HERB_v2
Preferred
No
Name
TRICALCIUM CITRATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tricalcium dicitrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tricalcium dicitrate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)813-94-5AcicontralCalcitrateCalcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)Calcium Citrate anhydrousCalcium citrate, tribasicTRICALCIUM CITRATETricalcium dicitrate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019353
Tcmid
25163
Sym Map
SMIT22784
Pub Chem
13136
Tcmbank
TCMBANKIN016451
Itcmdb Generated
ITX-INGREDIENT-23589E618217
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
Mol Wt
498.4320000000001
Smiles
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
Mol Log P
-11.64760000000001
Version
v2
In Ch Ikey
FNAQSUUGMSOBHW-UHFFFAOYSA-H
Suppress
0
Num Hdonors
2
Drug Likeness
0.264
Num Hacceptors
14
Isomeric Smiles
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
Canonical Smiles
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
Herb Alias Names
813-94-5Tricalcium dicitrateAcicontralTRICALCIUM CITRATECalcitrateCalcium citrate, tribasicCalcium Citrate anhydrous1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)Calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)
Molecular Weight
498.4 g/mol
Molecular Formula
(C6H6O7)2Ca3?4H2O
Molecular Formula
C12H10Ca3O14
Num Rotatable Bonds
10