Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25146
- Core Entity Id
- 31143
- Source Entity Count
- 1
- Preferred Name
- Valine
- Name En
- Pubchem Id
- 6287
- Smiles Canonical
- CC(C)C(C(=O)O)N
- Molecular Formula
- C5H11NO2
- Molecular Weight
- 117.1480
- Inchikey
- KZSNJWFQEVHDMF-BYPYZUCNSA-N
- Inchi
- InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
- Isomeric Smiles
- CC(C)[C@@H](C(=O)O)N
- Cas Id
- 16872-32-5
- Ob Score
- 53.3298
- Mol Logp
- 0.0543
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Valin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Valine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Valine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Valin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Valin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Valine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-valin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-valin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-valine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-valine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-valine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Valine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Valine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Valine*
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
l-valine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
valine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-methylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-3-methylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-ammonio-3-methylbutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-ammonio-3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-3-methylbutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-azaniumyl-3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-valine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(+)-valine
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-3-methylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-3-methylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Amino-3-methylbutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-3-methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Valine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Valine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-3-methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-3-methylbutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
72-18-4
Role
alias
Source
HERB_v2
Preferred
No
Name
72-18-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
A837443
Role
alias
Source
TCMBank
Preferred
No
Name
A837443
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1ODZ1H
Role
alias
Source
TCMBank
Preferred
No
Name
AC1ODZ1H
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:57762
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57762
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-04453
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-04453
Role
alias
Source
TCMBank
Preferred
No
Name
H-Val-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Val-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(+)-valine
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-(+)-valine
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-Amino-3-methylbutyric acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-2-Amino-3-methylbutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-Val
Role
alias
Source
TCMBank
Preferred
No
Name
L-Val
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-alpha-Amino-beta-methylbutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-Amino-beta-methylbutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-valine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-valine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-valine zwitterion
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-valine zwitterion
Role
alias
Source
TCMBank
Preferred
No
Name
ZB014973
Role
alias
Source
TCMBank
Preferred
No
Name
ZB014973
Role
alias
Source
SymMap_v2
Preferred
No
Name
val
Role
alias
Source
SymMap_v2
Preferred
No
Name
val
Role
alias
Source
TCMBank
Preferred
No
Name
valine
Role
alias
Source
HERB_v2
Preferred
No
Name
valine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
L-ValinL-ValineValine*半夏BAN XIATernate Pinellia(2S)-2-amino-3-methylbutanoic acid(2S)-2-ammonio-3-methylbutanoate(2S)-2-azaniumyl-3-methylbutanoate(S)-(+)-valine(S)-2-Amino-3-methylbutanoic acid(S)-2-Amino-3-methylbutyric acid(S)-Valine2-Amino-3-methylbutyric acid72-18-4A837443AC1ODZ1HCHEBI:57762CJ-04453H-Val-OHL-(+)-valineL-2-Amino-3-methylbutyric acidL-ValL-alpha-Amino-beta-methylbutyric acidL-valine zwitterionZB014973val
Cross References
Trusted external identifiers retained for this final record.
Cas
16872-32-5
Herb
HBIN033890HBIN033891HBIN047720HBIN047721
Npass
NPC98163
Tcmid
2230823548
Tcmsp
MOL000067
Sym Map
SMIT01800SMIT02746SMIT18151
Tcm Id
250392848
Pub Chem
62876971018
Tcmbank
TCMBANKIN024971TCMBANKIN027201TCMBANKIN038279TCMBANKIN059137
Drug Bank
DB00161
Etcm Ingredient
L-(+)-ValineL-ValinL-valine
Itcmdb Generated
ITX-INGREDIENT-5100F4ECEB5BITX-INGREDIENT-C735FA3CE21CITX-INGREDIENT-DB90D7793922ITX-INGREDIENT-F32548DF8275
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients
In Ch I
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Mol Wt
117.148
Cas Id
16872-32-5
Smiles
CC(C)C(C(=O)O)NCC(C)C(C(=O)[O-])[NH3+]
Mol Log P
0.05430000000000007
Version
v1,v2
In Ch Ikey
KZSNJWFQEVHDMF-BYPYZUCNSA-N
Ob Score
53.3298055353.33
Suppress
0
Tcm Name
半夏
Tcm Name2
BAN XIA
Mol2 Path
/TCM_database/2007_3d_all/22324.mol2
Reference
660, 5521
Num Hdonors
2
Tcm Name En
Ternate Pinellia
Drug Likeness
0.537
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@@H](C(=O)O)N
Molecule Weight
117.17
Canonical Smiles
CC(C)C(C(=O)O)N
Herb Alias Names
L-valinevaline72-18-4(S)-ValineH-Val-OH(2S)-2-amino-3-methylbutanoic acid(S)-2-Amino-3-methylbutanoic acid2-Amino-3-methylbutyric acid(S)-2-Amino-3-methylbutyric acidL-alpha-Amino-beta-methylbutyric acid
Molecular Weight
117.080
Molecular Weight
0117.15 g/mol
Molecule Formula
C5H11NO2
Molecular Formula
C5H11NO2
Molecular Formula
C5H11NO2
Molecular Formula
C5H11NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.537