Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24927
- Core Entity Id
- 30902
- Source Entity Count
- 1
- Preferred Name
- (l)-threonicacid
- Name En
- Pubchem Id
- 13388528
- Smiles Canonical
- CC1(OCC(O1)C(C(=O)[O-])O)C.CC1(OCC(O1)C(C(=O)[O-])O)C.[Ca+2]
- Molecular Formula
- C14H22CaO10
- Molecular Weight
- 390.3980
- Inchikey
- NOUVZISPTGHJFE-ASZNEFJQSA-L
- Inchi
- InChI=1S/2C7H12O5.Ca/c2*1-7(2)11-3-4(12-7)5(8)6(9)10;/h2*4-5,8H,3H2,1-2H3,(H,9,10);/q;;+2/p-2/t2*4-,5+;/m11./s1
- Isomeric Smiles
- CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.[Ca+2]
- Cas Id
- Ob Score
- Mol Logp
- -3.8834
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(L)-Threonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(L)-Threonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(l)-threonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(l)-threonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
荨麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hempleaf Nettle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,4-O-Isopropylidene-L-threonic acid calcium salt, 98%
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-O-Isopropylidene-L-threonic acid,ca lcium salt,98%
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-o-Isopropylidene-L-threonic acid,calcium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-o-Isopropylidene-L-threonic acid,calcium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
98733-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
98733-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
calcium (S)-2-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
calcium (S)-2-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(L)-Threonic acid荨麻QIAN MAHempleaf Nettle3,4-O-Isopropylidene-L-threonic acid calcium salt, 98%3,4-O-Isopropylidene-L-threonic acid,ca lcium salt,98%3,4-o-Isopropylidene-L-threonic acid,calcium salt98733-24-5calcium (S)-2-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033620
Tcmid
21325
Pub Chem
13388528
Tcmbank
TCMBANKIN010892
Etcm Ingredient
(L)-Threonic acid
Itcmdb Generated
ITX-INGREDIENT-5A9D6F05A3A1ITX-INGREDIENT-F4BF730AD263
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/2C7H12O5.Ca/c2*1-7(2)11-3-4(12-7)5(8)6(9)10;/h2*4-5,8H,3H2,1-2H3,(H,9,10);/q;;+2/p-2/t2*4-,5+;/m11./s1
Mol Wt
390.398
Mol Log P
-3.883399999999995
In Ch Ikey
NOUVZISPTGHJFE-ASZNEFJQSA-L
Tcm Name
荨麻
Tcm Name2
QIAN MA
Mol2 Path
/TCM_database/2007_3d_all/21341.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Hempleaf Nettle
Drug Likeness
0.455
Num Hacceptors
10
Isomeric Smiles
CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.CC1(OC[C@@H](O1)[C@@H](C(=O)[O-])O)C.[Ca+2]
Canonical Smiles
CC1(OCC(O1)C(C(=O)[O-])O)C.CC1(OCC(O1)C(C(=O)[O-])O)C.[Ca+2]
Herb Alias Names
3,4-o-Isopropylidene-L-threonic acid,calcium salt98733-24-53,4-O-Isopropylidene-L-threonic acid calcium salt, 98%3,4-O-Isopropylidene-L-threonic acid,ca lcium salt,98%calcium (S)-2-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
Molecular Weight
150.050
Molecular Formula
C5H10O5
Molecular Formula
C14H22CaO10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.379